(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

C20H34N2O2 — CID 26742719

IUPAC(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)(C)C(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
InChIInChI=1S/C20H34N2O2/c1-20(2,3)19(24)21-11-9-15-13-18(23)22(12-10-16(15)14-21)17-7-5-4-6-8-17/h15-17H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyZCVRVKGLYIVTFM-HOTGVXAUSA-N
MW334.50 g/mol
LogP3.45
Rot. Bonds1

About (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one

(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742719) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742719
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(C)(C)C(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
InChIInChI=1S/C20H34N2O2/c1-20(2,3)19(24)21-11-9-15-13-18(23)22(12-10-16(15)14-21)17-7-5-4-6-8-17/h15-17H,4-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyZCVRVKGLYIVTFM-HOTGVXAUSA-N
XLogP3.45
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742712
(4aS,9aR)-2-acetyl-7-cyclopropyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742724
9-(Cyclopropylmethyl)-3-(3,3-dimethylbutanoyl)-3,9-diazaspiro[5.6]dodecan-10-one
CID 124042009
(3S)-N-[2-(azepan-1-yl)ethyl]-1-(2,2-dimethylpropanoyl)-N-propan-2-ylpiperidine-3-carboxamide
CID 164638806
(5R)-5-[(4-cyclohexyl-1,4-diazepan-1-yl)methyl]-1-methylpiperidin-2-one
CID 171358977
(4aS,9aR)-2-(2,2-dimethylpropanoyl)-7-propan-2-yl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742754
1-(Azepan-1-yl)-2-[1-(cyclohexanecarbonyl)piperidin-4-yl]ethanone
CID 46295186
[6-(Cyclohexylmethyl)-6-azaspiro[2.5]octan-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 126464026
4,7-Ditert-butyl-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepin-6-one
CID 59415452
4-tert-butyl-7-propan-2-yl-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-6,10-dione
CID 71142012
Cyclohexane;ethane;5-ethyl-1-methylpiperidin-2-one
CID 91129263
1-[3-Methyl-3-(1-methyl-2-oxopiperidin-4-yl)butyl]-4-propan-2-ylpiperidin-2-one
CID 91532737

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742719) is (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(C)(C)C(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is ZCVRVKGLYIVTFM-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-20(2,3)19(24)21-11-9-15-13-18(23)22(12-10-16(15)14-21)17-7-5-4-6-8-17/h15-17H,4-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 334.50 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-7-cyclohexyl-2-(2,2-dimethylpropanoyl)-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).