(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

C22H31ClN4O2 — CID 162799051

IUPAC(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1
InChIInChI=1S/C22H31ClN4O2/c1-25-18(7-8-20(28)26-10-2-3-11-26)14-24-22(29)21-19(25)9-12-27(21)15-16-5-4-6-17(23)13-16/h4-6,13,18-19,21H,2-3,7-12,14-15H2,1H3,(H,24,29)/t18-,19-,21-/m0/s1
InChIKeyZZXCDWXLSICIAX-ZJOUEHCJSA-N
MW418.97 g/mol
LogP2.12
Rot. Bonds5

About (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one

(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (PubChem CID 162799051) has the molecular formula C22H31ClN4O2 and a molecular weight of 418.97 g/mol. Its IUPAC name is (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.

Molecular Properties

Compound Name(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
PubChem CID162799051
Molecular FormulaC22H31ClN4O2
Molecular Weight418.97 g/mol
Exact Mass418.21
IUPAC Name(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
SMILESCN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1
InChIInChI=1S/C22H31ClN4O2/c1-25-18(7-8-20(28)26-10-2-3-11-26)14-24-22(29)21-19(25)9-12-27(21)15-16-5-4-6-17(23)13-16/h4-6,13,18-19,21H,2-3,7-12,14-15H2,1H3,(H,24,29)/t18-,19-,21-/m0/s1
InChIKeyZZXCDWXLSICIAX-ZJOUEHCJSA-N
XLogP2.12
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one with MolForge

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Related Compounds

6-[(3-chlorophenyl)methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 75111919
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360861
4-[[(2S,5aS,8aS)-1-methyl-5-oxo-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 163139779
3-[(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]-N-(pyridin-3-ylmethyl)propanamide
CID 162798433
(2S,5aS,8aS)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162796510
4-[[(2R,5aR,8aR)-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-6-yl]methyl]benzoic acid
CID 162806976
methyl 1-[3-[6-[(4-fluorophenyl)methyl]-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl]propanoyl]piperidine-4-carboxylate
CID 75111934
(2S,5aS,8aR)-6-[(4-fluorophenyl)methyl]-1-methyl-2-(3-morpholin-4-yl-3-oxopropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360784
(2R,5aR,8aR)-6-[[4-(dimethylamino)phenyl]methyl]-1-methyl-2-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 163147073
(2S,5aS,8aR)-1-methyl-6-[(4-methylphenyl)methyl]-2-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 45360987
(2S,5aS,8aS)-2-[3-(4-hydroxypiperidin-1-yl)-3-oxopropyl]-1-methyl-6-[(4-methylsulfonylphenyl)methyl]-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one
CID 162823392
3-(6-benzyl-1-methyl-5-oxo-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-2-yl)-N,N-diethylpropanamide
CID 75111879

Frequently Asked Questions

What is the IUPAC name of (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The IUPAC name of (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one (CID 162799051) is (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one.
What is the SMILES notation for (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The canonical SMILES for (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is CN1[C@@H](CCC(=O)N2CCCC2)CNC(=O)[C@@H]2[C@@H]1CCN2Cc1cccc(Cl)c1.
What is the InChIKey of (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
The InChIKey is ZZXCDWXLSICIAX-ZJOUEHCJSA-N. The full InChI is InChI=1S/C22H31ClN4O2/c1-25-18(7-8-20(28)26-10-2-3-11-26)14-24-22(29)21-19(25)9-12-27(21)15-16-5-4-6-17(23)13-16/h4-6,13,18-19,21H,2-3,7-12,14-15H2,1H3,(H,24,29)/t18-,19-,21-/m0/s1.
What are the key properties of (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one?
(2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one has a molecular weight of 418.97 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5aS,8aS)-6-[(3-chlorophenyl)methyl]-1-methyl-2-(3-oxo-3-pyrrolidin-1-ylpropyl)-3,4,5a,7,8,8a-hexahydro-2H-pyrrolo[3,2-e][1,4]diazepin-5-one is sourced from PubChem (CID 162799051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).