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

C17H28N2O2 — CID 26742712

IUPAC(4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
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/t14-,15-/m0/s1
InChIKeyBLJQQSZZFSNKFU-GJZGRUSLSA-N
MW292.42 g/mol
LogP2.43
Rot. Bonds1

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

(4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (PubChem CID 26742712) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name(4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
PubChem CID26742712
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name(4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
SMILESCC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1
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/t14-,15-/m0/s1
InChIKeyBLJQQSZZFSNKFU-GJZGRUSLSA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The IUPAC name of (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one (CID 26742712) is (4aS,9aR)-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 (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The canonical SMILES for (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is CC(=O)N1CC[C@H]2CC(=O)N(C3CCCCC3)CC[C@H]2C1.
What is the InChIKey of (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
The InChIKey is BLJQQSZZFSNKFU-GJZGRUSLSA-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/t14-,15-/m0/s1.
What are the key properties of (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one?
(4aS,9aR)-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 (4aS,9aR)-2-acetyl-7-cyclohexyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 26742712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).