1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

C27H34N2O3 — CID 110229421

IUPAC1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)CCC2CCCC2)CCNC1=O
InChIInChI=1S/C27H34N2O3/c1-32-25-13-7-6-12-24(25)23-11-5-4-10-21(23)18-22-19-29(17-16-28-27(22)31)26(30)15-14-20-8-2-3-9-20/h4-7,10-13,20,22H,2-3,8-9,14-19H2,1H3,(H,28,31)
InChIKeyAUPJHGLEUOICET-UHFFFAOYSA-N
MW434.58 g/mol
LogP4.45
Rot. Bonds7

About 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one

1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 110229421) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID110229421
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Name1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOc1ccccc1-c1ccccc1CC1CN(C(=O)CCC2CCCC2)CCNC1=O
InChIInChI=1S/C27H34N2O3/c1-32-25-13-7-6-12-24(25)23-11-5-4-10-21(23)18-22-19-29(17-16-28-27(22)31)26(30)15-14-20-8-2-3-9-20/h4-7,10-13,20,22H,2-3,8-9,14-19H2,1H3,(H,28,31)
InChIKeyAUPJHGLEUOICET-UHFFFAOYSA-N
XLogP4.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclohexylacetyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 110229417
6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-[2-(3-methylphenyl)acetyl]-1,4-diazepan-5-one
CID 110229426
(6R)-1-[2-(2-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92601517
(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
(6S)-1-[2-(4-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92595514
(6S)-1-(3,3-dimethylbutanoyl)-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92552183
1-[3-(2-methylphenoxy)propanoyl]-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230062
(6R)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1-prop-2-enylsulfonyl-1,4-diazepan-5-one
CID 92602482
1-[2-(3-methoxyphenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110245735
(6S)-1-[2-(4-fluorophenyl)acetyl]-6-[(2-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92575801
6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[2-(2-methoxyphenyl)acetyl]-1,4-diazepan-5-one
CID 110229955

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one (CID 110229421) is 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is COc1ccccc1-c1ccccc1CC1CN(C(=O)CCC2CCCC2)CCNC1=O.
What is the InChIKey of 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is AUPJHGLEUOICET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-32-25-13-7-6-12-24(25)23-11-5-4-10-21(23)18-22-19-29(17-16-28-27(22)31)26(30)15-14-20-8-2-3-9-20/h4-7,10-13,20,22H,2-3,8-9,14-19H2,1H3,(H,28,31).
What are the key properties of 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one?
1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 434.58 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentylpropanoyl)-6-[[2-(2-methoxyphenyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 110229421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).