6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one

C28H37N3O2 — CID 132779400

IUPAC6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCNCC2)CC(Cc2cccc(-c3cccc(C)c3)c2)C1=O
InChIInChI=1S/C28H37N3O2/c1-3-14-30-15-16-31(27(32)23-10-12-29-13-11-23)20-26(28(30)33)19-22-7-5-9-25(18-22)24-8-4-6-21(2)17-24/h4-9,17-18,23,26,29H,3,10-16,19-20H2,1-2H3
InChIKeyCXISGXJLIJVTOY-UHFFFAOYSA-N
MW447.62 g/mol
LogP3.90
Rot. Bonds6

About 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one

6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one (PubChem CID 132779400) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
PubChem CID132779400
Molecular FormulaC28H37N3O2
Molecular Weight447.62 g/mol
Exact Mass447.29
IUPAC Name6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
SMILESCCCN1CCN(C(=O)C2CCNCC2)CC(Cc2cccc(-c3cccc(C)c3)c2)C1=O
InChIInChI=1S/C28H37N3O2/c1-3-14-30-15-16-31(27(32)23-10-12-29-13-11-23)20-26(28(30)33)19-22-7-5-9-25(18-22)24-8-4-6-21(2)17-24/h4-9,17-18,23,26,29H,3,10-16,19-20H2,1-2H3
InChIKeyCXISGXJLIJVTOY-UHFFFAOYSA-N
XLogP3.90
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174
6-[(2-phenylphenyl)methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one
CID 132779005
4-[(6R)-6-[[4-(3-methylphenyl)phenyl]methyl]-5-oxo-4-propyl-1,4-diazepan-1-yl]-4-oxobutanamide
CID 125015576
4-ethyl-6-[[2-(4-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-1,4-diazepan-5-one
CID 132779004
1-(6-oxo-1H-pyridazine-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230409
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
1-(5-oxopyrrolidine-2-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110229855
4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-(5-oxopyrrolidine-2-carbonyl)-1,4-diazepan-5-one
CID 110229944
(6R)-1-(5-methyl-1H-pyrazole-4-carbonyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586977
(6R)-1-(1,5-dimethylpyrazole-4-carbonyl)-4-ethyl-6-[[3-(4-fluorophenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92591431
(6S)-4-ethyl-6-[[4-(3-methylphenyl)phenyl]methyl]-1-(2-methylpyrazole-3-carbonyl)-1,4-diazepan-5-one
CID 92591280
1-(2-aminoacetyl)-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110123368

Frequently Asked Questions

What is the IUPAC name of 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one?
The IUPAC name of 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one (CID 132779400) is 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one.
What is the SMILES notation for 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one?
The canonical SMILES for 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one is CCCN1CCN(C(=O)C2CCNCC2)CC(Cc2cccc(-c3cccc(C)c3)c2)C1=O.
What is the InChIKey of 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one?
The InChIKey is CXISGXJLIJVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-3-14-30-15-16-31(27(32)23-10-12-29-13-11-23)20-26(28(30)33)19-22-7-5-9-25(18-22)24-8-4-6-21(2)17-24/h4-9,17-18,23,26,29H,3,10-16,19-20H2,1-2H3.
What are the key properties of 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one?
6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one has a molecular weight of 447.62 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(3-methylphenyl)phenyl]methyl]-1-(piperidine-4-carbonyl)-4-propyl-1,4-diazepan-5-one is sourced from PubChem (CID 132779400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).