(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one

C24H27N3O3 — CID 92561058

IUPAC(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
SMILESCc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@@H]4CCC(=O)N4)CCNC3=O)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-16-3-2-4-19(13-16)18-7-5-17(6-8-18)14-20-15-27(12-11-25-23(20)29)24(30)21-9-10-22(28)26-21/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21-/m0/s1
InChIKeyPOKYGYBGBMFIPE-SFTDATJTSA-N
MW405.50 g/mol
LogP2.06
Rot. Bonds4

About (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one

(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one (PubChem CID 92561058) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
PubChem CID92561058
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one
SMILESCc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@@H]4CCC(=O)N4)CCNC3=O)cc2)c1
InChIInChI=1S/C24H27N3O3/c1-16-3-2-4-19(13-16)18-7-5-17(6-8-18)14-20-15-27(12-11-25-23(20)29)24(30)21-9-10-22(28)26-21/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21-/m0/s1
InChIKeyPOKYGYBGBMFIPE-SFTDATJTSA-N
XLogP2.06
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one (CID 92561058) is (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one is Cc1cccc(-c2ccc(C[C@H]3CN(C(=O)[C@@H]4CCC(=O)N4)CCNC3=O)cc2)c1.
What is the InChIKey of (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
The InChIKey is POKYGYBGBMFIPE-SFTDATJTSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16-3-2-4-19(13-16)18-7-5-17(6-8-18)14-20-15-27(12-11-25-23(20)29)24(30)21-9-10-22(28)26-21/h2-8,13,20-21H,9-12,14-15H2,1H3,(H,25,29)(H,26,28)/t20-,21-/m0/s1.
What are the key properties of (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one?
(6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one has a molecular weight of 405.50 g/mol, XLogP of 2.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(3-methylphenyl)phenyl]methyl]-1-[(2S)-5-oxopyrrolidine-2-carbonyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).