2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

C15H24N2O2 — CID 134789167

IUPAC2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(C(=O)C3CCCC3)CC2CCN1
InChIInChI=1S/C15H24N2O2/c18-14-9-12-6-8-17(10-13(12)5-7-16-14)15(19)11-3-1-2-4-11/h11-13H,1-10H2,(H,16,18)
InChIKeyLVPIDIFDGOVAHN-UHFFFAOYSA-N
MW264.37 g/mol
LogP1.55
Rot. Bonds1

About 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one

2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134789167) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134789167
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(C(=O)C3CCCC3)CC2CCN1
InChIInChI=1S/C15H24N2O2/c18-14-9-12-6-8-17(10-13(12)5-7-16-14)15(19)11-3-1-2-4-11/h11-13H,1-10H2,(H,16,18)
InChIKeyLVPIDIFDGOVAHN-UHFFFAOYSA-N
XLogP1.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134789167) is 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is O=C1CC2CCN(C(=O)C3CCCC3)CC2CCN1.
What is the InChIKey of 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is LVPIDIFDGOVAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c18-14-9-12-6-8-17(10-13(12)5-7-16-14)15(19)11-3-1-2-4-11/h11-13H,1-10H2,(H,16,18).
What are the key properties of 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 264.37 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentanecarbonyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134789167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).