3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

C16H19N3O2 — CID 22585842

IUPAC3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(C(=O)N3CCCCCC3)cnc12
InChIInChI=1S/C16H19N3O2/c1-12-7-6-10-19-14(12)17-11-13(16(19)21)15(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyQRPGMSOOCNCPIC-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.02
Rot. Bonds1

About 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one

3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 22585842) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID22585842
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c(C(=O)N3CCCCCC3)cnc12
InChIInChI=1S/C16H19N3O2/c1-12-7-6-10-19-14(12)17-11-13(16(19)21)15(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyQRPGMSOOCNCPIC-UHFFFAOYSA-N
XLogP2.02
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one (CID 22585842) is 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c(C(=O)N3CCCCCC3)cnc12.
What is the InChIKey of 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is QRPGMSOOCNCPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-7-6-10-19-14(12)17-11-13(16(19)21)15(20)18-8-4-2-3-5-9-18/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one?
3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 285.35 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-9-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 22585842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).