(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

C23H28N2O3 — CID 92586569

IUPAC(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(OC)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-6-22(26)25-14-13-24-23(27)19(16-25)15-18-7-4-5-8-21(18)17-9-11-20(28-2)12-10-17/h4-5,7-12,19H,3,6,13-16H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyYTANTKUVJOVXMD-IBGZPJMESA-N
MW380.49 g/mol
LogP3.28
Rot. Bonds6

About (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 92586569) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID92586569
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCCCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(OC)cc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-6-22(26)25-14-13-24-23(27)19(16-25)15-18-7-4-5-8-21(18)17-9-11-20(28-2)12-10-17/h4-5,7-12,19H,3,6,13-16H2,1-2H3,(H,24,27)/t19-/m0/s1
InChIKeyYTANTKUVJOVXMD-IBGZPJMESA-N
XLogP3.28
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-(1,3-dimethylpyrazole-4-carbonyl)-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92606606
(6S)-1-(3-methylbutanoyl)-6-[[2-(4-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92558405
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
CID 95850745
(6R)-1-(2,5-dimethoxybenzoyl)-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92594502
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229421
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062

Frequently Asked Questions

What is the IUPAC name of (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 92586569) is (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is CCCC(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2ccc(OC)cc2)C1.
What is the InChIKey of (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is YTANTKUVJOVXMD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-6-22(26)25-14-13-24-23(27)19(16-25)15-18-7-4-5-8-21(18)17-9-11-20(28-2)12-10-17/h4-5,7-12,19H,3,6,13-16H2,1-2H3,(H,24,27)/t19-/m0/s1.
What are the key properties of (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 380.49 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 92586569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).