(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

C24H30N2O2 — CID 92552183

IUPAC(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)16-22(27)26-14-13-25-23(28)20(17-26)15-19-11-7-8-12-21(19)18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyLIMFCDOVSVZUBF-FQEVSTJZSA-N
MW378.52 g/mol
LogP3.91
Rot. Bonds4

About (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one

(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 92552183) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID92552183
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
SMILESCC(C)(C)CC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2)C1
InChIInChI=1S/C24H30N2O2/c1-24(2,3)16-22(27)26-14-13-25-23(28)20(17-26)15-19-11-7-8-12-21(19)18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,25,28)/t20-/m0/s1
InChIKeyLIMFCDOVSVZUBF-FQEVSTJZSA-N
XLogP3.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
1-(3-tert-butyl-1-methylpyrazole-5-carbonyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110229408
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
(6R)-1-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558423
(6R)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572685
1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230057
(6S)-1-[2-(2-fluorophenoxy)acetyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92572684

Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one (CID 92552183) is (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is CC(C)(C)CC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccccc2)C1.
What is the InChIKey of (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is LIMFCDOVSVZUBF-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-24(2,3)16-22(27)26-14-13-25-23(28)20(17-26)15-19-11-7-8-12-21(19)18-9-5-4-6-10-18/h4-12,20H,13-17H2,1-3H3,(H,25,28)/t20-/m0/s1.
What are the key properties of (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one?
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 378.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92552183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).