2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C17H28N2O2 — CID 74505840

IUPAC2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CCC2CC(=O)N(C3CCCCC3)CCC2C1
InChIInChI=1S/C17H28N2O2/c1-13(20)18-9-7-14-11-17(21)19(10-8-15(14)12-18)16-5-3-2-4-6-16/h14-16H,2-12H2,1H3
InChIKeyBLJQQSZZFSNKFU-UHFFFAOYSA-N
MW292.42 g/mol
LogP2.43
Rot. Bonds1

About 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 74505840) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID74505840
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CCC2CC(=O)N(C3CCCCC3)CCC2C1
InChIInChI=1S/C17H28N2O2/c1-13(20)18-9-7-14-11-17(21)19(10-8-15(14)12-18)16-5-3-2-4-6-16/h14-16H,2-12H2,1H3
InChIKeyBLJQQSZZFSNKFU-UHFFFAOYSA-N
XLogP2.43
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

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Related Compounds

1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
2-acetyl-1,3,4,7,8,9,10,10a-octahydropyrido[1,2-a][1,4]diazepin-5-one
CID 58357133
1-(3-cyclopentylpiperidin-1-yl)ethanone
CID 91592675
1-(1-acetylpiperidin-4-yl)-4-sulfanylpyrrolidin-2-one
CID 168708103
4-[5-(1-acetylpiperidin-4-yl)-1,2,4-oxadiazol-3-yl]-1-cyclohexylpyrrolidin-2-one
CID 91916943
2-acetyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 58166183
1-[3-(azetidin-3-yl)piperidin-1-yl]ethanone
CID 166469294
1-cyclohexyl-4-(3,5-dimethylpiperidine-1-carbonyl)pyrrolidin-2-one
CID 17257425
1-cyclohexyl-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 4251317
(4S)-1-cyclohexyl-4-methylpyrrolidin-2-one
CID 163909402
4-amino-1-cyclopentylpiperidin-2-one
CID 83636323
4-chloro-1-cyclohexylpyrrolidin-2-one
CID 168688489

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 74505840) is 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(=O)N1CCC2CC(=O)N(C3CCCCC3)CCC2C1.
What is the InChIKey of 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is BLJQQSZZFSNKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-13(20)18-9-7-14-11-17(21)19(10-8-15(14)12-18)16-5-3-2-4-6-16/h14-16H,2-12H2,1H3.
What are the key properties of 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 292.42 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 74505840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).