UX4

ethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate

Created: 2017-12-07
Last modified:  2018-12-05

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Chemical Details

Formal Charge0
Atom Count60
Chiral Atom Count1
Bond Count63
Aromatic Bond Count5
2D diagram of UX4
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Chemical Component Summary

Nameethyl 4-[(8R)-3,8-dimethyl-4-oxo-4,6,7,8,9,10-hexahydrothieno[2',3':4,5]pyrimido[1,2-a]azepin-2-yl]carbamoylpiperazine-1-carboxylate
Systematic Name (OpenEye OEToolkits)ethyl 4-[[(12~{R})-4,12-dimethyl-2-oxidanylidene-6-thia-1,8-diazatricyclo[7.5.0.0^{3,7}]tetradeca-3(7),4,8-trien-5-yl]carbamoyl]piperazine-1-carboxylate
FormulaC21 H29 N5 O4 S
Molecular Weight447.551
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(OCC)N1CCN(CC1)C(=O)Nc2sc3c(c2C)C(N4C(=N3)CCC(C)CC4)=O
SMILESCACTVS3.385CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[CH](C)CCN4C(=O)c3c2C
SMILESOpenEye OEToolkits2.0.6CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CCC(CCN4C3=O)C)C
Canonical SMILESCACTVS3.385 CCOC(=O)N1CCN(CC1)C(=O)Nc2sc3N=C4CC[C@@H](C)CCN4C(=O)c3c2C
Canonical SMILESOpenEye OEToolkits2.0.6 CCOC(=O)N1CCN(CC1)C(=O)Nc2c(c3c(s2)N=C4CC[C@H](CCN4C3=O)C)C
InChIInChI1.03 InChI=1S/C21H29N5O4S/c1-4-30-21(29)25-11-9-24(10-12-25)20(28)23-17-14(3)16-18(31-17)22-15-6-5-13(2)7-8-26(15)19(16)27/h13H,4-12H2,1-3H3,(H,23,28)/t13-/m1/s1
InChIKeyInChI1.03 XBHQVTSPEFNYKC-CYBMUJFWSA-N

Related Resource References

Resource NameReference
PubChem 92213413