VN8

(3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione

Created: 2022-09-02
Last modified:  2023-05-03

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Chemical Details

Formal Charge0
Atom Count55
Chiral Atom Count3
Bond Count58
Aromatic Bond Count12
2D diagram of VN8
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Chemical Component Summary

Name(3S,5aS,8aR)-3-benzyl-6-[(3,5-dichlorophenyl)methyl]-1,4-dimethyloctahydropyrrolo[3,2-e][1,4]diazepine-2,5-dione
Systematic Name (OpenEye OEToolkits)(3~{S},5~{a}~{S},8~{a}~{R})-6-[[3,5-bis(chloranyl)phenyl]methyl]-1,4-dimethyl-3-(phenylmethyl)-5~{a},7,8,8~{a}-tetrahydro-3~{H}-pyrrolo[3,2-e][1,4]diazepine-2,5-dione
FormulaC23 H25 Cl2 N3 O2
Molecular Weight446.37
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01Clc1cc(cc(Cl)c1)CN1CCC2N(C)C(=O)C(Cc3ccccc3)N(C)C(=O)C21
SMILESCACTVS3.385CN1[CH]2CCN(Cc3cc(Cl)cc(Cl)c3)[CH]2C(=O)N(C)[CH](Cc4ccccc4)C1=O
SMILESOpenEye OEToolkits2.0.7CN1C2CCN(C2C(=O)N(C(C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl
Canonical SMILESCACTVS3.385 CN1[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)[C@@H]2C(=O)N(C)[C@@H](Cc4ccccc4)C1=O
Canonical SMILESOpenEye OEToolkits2.0.7 CN1[C@@H]2CCN([C@@H]2C(=O)N([C@H](C1=O)Cc3ccccc3)C)Cc4cc(cc(c4)Cl)Cl
InChIInChI1.06 InChI=1S/C23H25Cl2N3O2/c1-26-19-8-9-28(14-16-10-17(24)13-18(25)11-16)21(19)23(30)27(2)20(22(26)29)12-15-6-4-3-5-7-15/h3-7,10-11,13,19-21H,8-9,12,14H2,1-2H3/t19-,20+,21+/m1/s1
InChIKeyInChI1.06 MWJQVEWYXAWYBM-HKBOAZHASA-N

Related Resource References

Resource NameReference
PubChem 168008978