(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one

C25H35N3O4 — CID 26141920

IUPAC(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C25H35N3O4/c1-19(29)27-14-8-13-23(27)25(31)26-15-22(32-18-20-9-4-2-5-10-20)16-28(24(30)17-26)21-11-6-3-7-12-21/h2,4-5,9-10,21-23H,3,6-8,11-18H2,1H3/t22-,23-/m0/s1
InChIKeyPFIMKUDILQVTCA-GOTSBHOMSA-N
MW441.57 g/mol
LogP2.59
Rot. Bonds5

About (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one

(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one (PubChem CID 26141920) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one
PubChem CID26141920
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Name(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one
SMILESCC(=O)N1CCC[C@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1
InChIInChI=1S/C25H35N3O4/c1-19(29)27-14-8-13-23(27)25(31)26-15-22(32-18-20-9-4-2-5-10-20)16-28(24(30)17-26)21-11-6-3-7-12-21/h2,4-5,9-10,21-23H,3,6-8,11-18H2,1H3/t22-,23-/m0/s1
InChIKeyPFIMKUDILQVTCA-GOTSBHOMSA-N
XLogP2.59
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(6S)-1-cyclohexyl-4-(2-methylpropanoyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26220986
(6S)-1-cyclohexyl-6-phenylmethoxy-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26146714
1-cyclohexyl-6-phenylmethoxy-4-(2-pyridin-3-ylacetyl)-1,4-diazepan-2-one
CID 45165380
(6R)-1-cyclohexyl-4-(2-methylpyridine-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26144031
(6R)-1-cyclohexyl-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26145446
(6R)-1-cyclohexyl-6-phenylmethoxy-4-(1,3-thiazole-4-carbonyl)-1,4-diazepan-2-one
CID 26219889
(6R)-1-cyclohexyl-4-(5-methyl-1H-pyrazole-3-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26147254
(6R)-1-cyclohexyl-4-(3,5-dimethyl-1,2-oxazole-4-carbonyl)-6-phenylmethoxy-1,4-diazepan-2-one
CID 26229155
(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
(6S)-1-cyclohexyl-4-[(1R)-2,2-diethylcyclopropanecarbonyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
CID 26146598
1-[(2S)-2-[7-[(4-phenylmethoxypiperidin-1-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]pyrrolidin-1-yl]ethanone
CID 42239153

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one?
The IUPAC name of (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one (CID 26141920) is (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one?
The canonical SMILES for (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one is CC(=O)N1CCC[C@H]1C(=O)N1CC(=O)N(C2CCCCC2)C[C@@H](OCc2ccccc2)C1.
What is the InChIKey of (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one?
The InChIKey is PFIMKUDILQVTCA-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-19(29)27-14-8-13-23(27)25(31)26-15-22(32-18-20-9-4-2-5-10-20)16-28(24(30)17-26)21-11-6-3-7-12-21/h2,4-5,9-10,21-23H,3,6-8,11-18H2,1H3/t22-,23-/m0/s1.
What are the key properties of (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one?
(6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one has a molecular weight of 441.57 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[(2S)-1-acetylpyrrolidine-2-carbonyl]-1-cyclohexyl-6-phenylmethoxy-1,4-diazepan-2-one is sourced from PubChem (CID 26141920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).