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

C22H26N2O3 — CID 95850745

IUPAC(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
SMILESCCC(=O)N1CCNC(=O)[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1
InChIInChI=1S/C22H26N2O3/c1-3-21(25)24-13-12-23-22(26)19(15-24)14-16-4-6-17(7-5-16)18-8-10-20(27-2)11-9-18/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyHEUTUWNEIKQZKH-IBGZPJMESA-N
MW366.46 g/mol
LogP2.89
Rot. Bonds5

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

(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one (PubChem CID 95850745) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
PubChem CID95850745
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one
SMILESCCC(=O)N1CCNC(=O)[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1
InChIInChI=1S/C22H26N2O3/c1-3-21(25)24-13-12-23-22(26)19(15-24)14-16-4-6-17(7-5-16)18-8-10-20(27-2)11-9-18/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyHEUTUWNEIKQZKH-IBGZPJMESA-N
XLogP2.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-(1H-1,2,4-triazole-5-carbonyl)-1,4-diazepan-5-one
CID 95850747
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229956
(6R)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-[(2R)-2-(2-oxopyrrolidin-1-yl)propanoyl]-1,4-diazepan-5-one
CID 92551305
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-butanoyl-6-[[2-(4-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92586569
(6S)-1-[3-(4-methoxyphenyl)propanoyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595623
(6R)-1-[2-(4-methoxyphenyl)acetyl]-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562187
(6R)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(3-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 92599382
1-(2,5-dimethoxybenzoyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230383
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955
(5S)-5-[3-oxo-3-[(6S)-5-oxo-6-[(4-phenylphenyl)methyl]-1,4-diazepan-1-yl]propyl]imidazolidine-2,4-dione
CID 92575708
1-(2-methoxy-3-methylbenzoyl)-6-[(4-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230487

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one (CID 95850745) is (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one is CCC(=O)N1CCNC(=O)[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1.
What is the InChIKey of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one?
The InChIKey is HEUTUWNEIKQZKH-IBGZPJMESA-N. The full InChI is InChI=1S/C22H26N2O3/c1-3-21(25)24-13-12-23-22(26)19(15-24)14-16-4-6-17(7-5-16)18-8-10-20(27-2)11-9-18/h4-11,19H,3,12-15H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one?
(6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one has a molecular weight of 366.46 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[4-(4-methoxyphenyl)phenyl]methyl]-1-propanoyl-1,4-diazepan-5-one is sourced from PubChem (CID 95850745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).