1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one

C25H31N3O3 — CID 45165380

IUPAC1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
SMILESO=C(Cc1cccnc1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H31N3O3/c29-24(14-21-10-7-13-26-15-21)27-16-23(31-19-20-8-3-1-4-9-20)17-28(25(30)18-27)22-11-5-2-6-12-22/h1,3-4,7-10,13,15,22-23H,2,5-6,11-12,14,16-19H2
InChIKeyAXHWRIMQMVPBSG-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.21
Rot. Bonds6

About 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one

1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one (PubChem CID 45165380) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
PubChem CID45165380
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Name1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
SMILESO=C(Cc1cccnc1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccc2)C1
InChIInChI=1S/C25H31N3O3/c29-24(14-21-10-7-13-26-15-21)27-16-23(31-19-20-8-3-1-4-9-20)17-28(25(30)18-27)22-11-5-2-6-12-22/h1,3-4,7-10,13,15,22-23H,2,5-6,11-12,14,16-19H2
InChIKeyAXHWRIMQMVPBSG-UHFFFAOYSA-N
XLogP3.21
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6S)-1-cyclohexyl-4-[2-(5-methyl-1H-1,2,4-triazol-3-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26134001
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclohexyl-4-(2-indazol-1-ylacetyl)-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45159371
(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6S)-4-[(1R)-cyclohex-3-ene-1-carbonyl]-1-cyclohexyl-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26137818
(6S)-1-cyclohexyl-4-[(1R)-3-oxo-1,2-dihydroindene-1-carbonyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26139481
(6R)-1-cyclohexyl-4-[2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 26133191
1-cyclohexyl-4-[2-(4-methoxyphenyl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 45160154
1-cyclohexyl-4-[3-(2-methylbenzimidazol-1-yl)propanoyl]-6-(pyridin-3-ylmethoxy)-1,4-diazepan-2-one
CID 45160101
(6S)-1-cyclohexyl-4-[2-(1H-indol-3-yl)acetyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
CID 26134582
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
1-(4-phenylmethoxypiperidin-1-yl)-2-pyridin-3-ylethanone
CID 70721630

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one?
The IUPAC name of 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one (CID 45165380) is 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one.
What is the SMILES notation for 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one?
The canonical SMILES for 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one is O=C(Cc1cccnc1)N1CC(=O)N(C2CCCCC2)CC(OCc2ccccc2)C1.
What is the InChIKey of 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one?
The InChIKey is AXHWRIMQMVPBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c29-24(14-21-10-7-13-26-15-21)27-16-23(31-19-20-8-3-1-4-9-20)17-28(25(30)18-27)22-11-5-2-6-12-22/h1,3-4,7-10,13,15,22-23H,2,5-6,11-12,14,16-19H2.
What are the key properties of 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one?
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one has a molecular weight of 421.54 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one is sourced from PubChem (CID 45165380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).