B45

5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one

Created:	2009-02-25
Last modified:	2011-06-04

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3 entries where B45 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	63
Chiral Atom Count	0
Bond Count	67
Aromatic Bond Count	19

2D diagram of B45

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Chemical Component Summary
Name	5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-7-[1-(1-methylethyl)piperidin-4-yl]-3,4-dihydroquinazolin-2(1H)-one
Systematic Name (OpenEye OEToolkits)	5-(2-chloro-4-fluoro-phenyl)-1-(2,6-dichlorophenyl)-7-(1-propan-2-ylpiperidin-4-yl)-3,4-dihydroquinazolin-2-one
Formula	C₂₈ H₂₇ Cl₃ F N₃ O
Molecular Weight	546.891
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc1ccc(c(Cl)c1)c2cc(cc4c2CNC(=O)N4c3c(Cl)cccc3Cl)C5CCN(C(C)C)CC5
SMILES	CACTVS	3.341	CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F
Canonical SMILES	CACTVS	3.341	CC(C)N1CCC(CC1)c2cc3N(C(=O)NCc3c(c2)c4ccc(F)cc4Cl)c5c(Cl)cccc5Cl
Canonical SMILES	OpenEye OEToolkits	1.5.0	CC(C)N1CCC(CC1)c2cc(c3c(c2)N(C(=O)NC3)c4c(cccc4Cl)Cl)c5ccc(cc5Cl)F
InChI	InChI	1.03	InChI=1S/C28H27Cl3FN3O/c1-16(2)34-10-8-17(9-11-34)18-12-21(20-7-6-19(32)14-25(20)31)22-15-33-28(36)35(26(22)13-18)27-23(29)4-3-5-24(27)30/h3-7,12-14,16-17H,8-11,15H2,1-2H3,(H,33,36)
InChIKey	InChI	1.03	KXNNHYBPDFMKQK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL328242
PubChem	23532664
ChEMBL	CHEMBL328242

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