8H-pyrimido[1,2-a]azepin-4-one

C9H8N2O — CID 54342456

IUPAC8H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1ccnc2n1C=CCC=C2
InChIInChI=1S/C9H8N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h2-7H,1H2
InChIKeyTZXOJKYERIKOTH-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.13
Rot. Bonds

About 8H-pyrimido[1,2-a]azepin-4-one

8H-pyrimido[1,2-a]azepin-4-one (PubChem CID 54342456) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 8H-pyrimido[1,2-a]azepin-4-one.

Molecular Properties

Compound Name8H-pyrimido[1,2-a]azepin-4-one
PubChem CID54342456
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name8H-pyrimido[1,2-a]azepin-4-one
SMILESO=c1ccnc2n1C=CCC=C2
InChIInChI=1S/C9H8N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h2-7H,1H2
InChIKeyTZXOJKYERIKOTH-UHFFFAOYSA-N
XLogP1.13
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6H-pyrrolo[1,2-a]pyrimidin-4-one
CID 53640157
7-Methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CID 529100
7-Ethylpyrido[1,2-a]pyrimidin-4-one
CID 20348008
10H-pyrimido[1,2-a]azepin-4-one
CID 57162111
2-Ethenyl-3-methylpyrimidin-4-one
CID 57992223
2-Ethylpyrido[1,2-a]pyrimidin-4-one
CID 58796878
6,7-Dihydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 71413651
6H-pyrimido[1,2-a]azepin-4-one
CID 140134591
1,8-Diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one;ethane
CID 142933415
1,8-Diazabicyclo[5.4.0]undeca-2,4,5,7,9-pentaen-11-one
CID 142933416
3-[(1Z)-buta-1,3-dienyl]-2-ethenylpyrimidin-4-one;ethane
CID 142933438
ethane;2-ethenyl-3-[(Z)-prop-1-enyl]pyrimidin-4-one
CID 143195780

Frequently Asked Questions

What is the IUPAC name of 8H-pyrimido[1,2-a]azepin-4-one?
The IUPAC name of 8H-pyrimido[1,2-a]azepin-4-one (CID 54342456) is 8H-pyrimido[1,2-a]azepin-4-one.
What is the SMILES notation for 8H-pyrimido[1,2-a]azepin-4-one?
The canonical SMILES for 8H-pyrimido[1,2-a]azepin-4-one is O=c1ccnc2n1C=CCC=C2.
What is the InChIKey of 8H-pyrimido[1,2-a]azepin-4-one?
The InChIKey is TZXOJKYERIKOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c12-9-5-6-10-8-4-2-1-3-7-11(8)9/h2-7H,1H2.
What are the key properties of 8H-pyrimido[1,2-a]azepin-4-one?
8H-pyrimido[1,2-a]azepin-4-one has a molecular weight of 160.18 g/mol, XLogP of 1.13, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8H-pyrimido[1,2-a]azepin-4-one is sourced from PubChem (CID 54342456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).