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

C22H32N2O — CID 26742718

IUPAC(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1C1CCCCC1
InChIInChI=1S/C22H32N2O/c25-22-15-19-11-13-23(16-18-7-3-1-4-8-18)17-20(19)12-14-24(22)21-9-5-2-6-10-21/h1,3-4,7-8,19-21H,2,5-6,9-17H2/t19-,20-/m0/s1
InChIKeyRNURTBVPRVXOOO-PMACEKPBSA-N
MW340.51 g/mol
LogP4.08
Rot. Bonds3

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

(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742718) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742718
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESO=C1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1C1CCCCC1
InChIInChI=1S/C22H32N2O/c25-22-15-19-11-13-23(16-18-7-3-1-4-8-18)17-20(19)12-14-24(22)21-9-5-2-6-10-21/h1,3-4,7-8,19-21H,2,5-6,9-17H2/t19-,20-/m0/s1
InChIKeyRNURTBVPRVXOOO-PMACEKPBSA-N
XLogP4.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,9aR)-2-benzyl-7-cyclohexyl-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

CID 72026
CID 72026
CID 1491068
CID 1491068
CID 994313
CID 994313
CID 14553604
CID 14553604
CID 875288
CID 875288
CID 3708751
CID 3708751
CID 902950
CID 902950
CID 14129724
CID 14129724
CID 14129733
CID 14129733
CID 168279924
CID 168279924
CID 168296913
CID 168296913
CID 2838082
CID 2838082

Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742718) is (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.
What is the SMILES notation for (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is O=C1C[C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCN1C1CCCCC1.
What is the InChIKey of (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is RNURTBVPRVXOOO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N2O/c25-22-15-19-11-13-23(16-18-7-3-1-4-8-18)17-20(19)12-14-24(22)21-9-5-2-6-10-21/h1,3-4,7-8,19-21H,2,5-6,9-17H2/t19-,20-/m0/s1.
What are the key properties of (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one has a molecular weight of 340.51 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-benzyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).