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

C15H26N2O — CID 134788856

IUPAC2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(CC3CCCC3)CC2CCN1
InChIInChI=1S/C15H26N2O/c18-15-9-13-6-8-17(10-12-3-1-2-4-12)11-14(13)5-7-16-15/h12-14H,1-11H2,(H,16,18)
InChIKeyOLHDHANWEBUWTA-UHFFFAOYSA-N
MW250.39 g/mol
LogP2.02
Rot. Bonds2

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

2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (PubChem CID 134788856) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.

Molecular Properties

Compound Name2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
PubChem CID134788856
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one
SMILESO=C1CC2CCN(CC3CCCC3)CC2CCN1
InChIInChI=1S/C15H26N2O/c18-15-9-13-6-8-17(10-12-3-1-2-4-12)11-14(13)5-7-16-15/h12-14H,1-11H2,(H,16,18)
InChIKeyOLHDHANWEBUWTA-UHFFFAOYSA-N
XLogP2.02
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The IUPAC name of 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one (CID 134788856) is 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one.
What is the SMILES notation for 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The canonical SMILES for 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is O=C1CC2CCN(CC3CCCC3)CC2CCN1.
What is the InChIKey of 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
The InChIKey is OLHDHANWEBUWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c18-15-9-13-6-8-17(10-12-3-1-2-4-12)11-14(13)5-7-16-15/h12-14H,1-11H2,(H,16,18).
What are the key properties of 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one?
2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one has a molecular weight of 250.39 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentylmethyl)-3,4,4a,5,7,8,9,9a-octahydro-1H-pyrido[3,4-d]azepin-6-one is sourced from PubChem (CID 134788856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).