4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one

C13H13ClN2O — CID 2324381

IUPAC4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(c3cccc(Cl)c13)CCCCC2
InChIInChI=1S/C13H13ClN2O/c14-9-5-4-6-10-12(9)13(17)15-11-7-2-1-3-8-16(10)11/h4-6H,1-3,7-8H2
InChIKeySPFSDHRJFXGBCM-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.78
Rot. Bonds

About 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one

4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one (PubChem CID 2324381) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one.

Molecular Properties

Compound Name4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
PubChem CID2324381
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one
SMILESO=c1nc2n(c3cccc(Cl)c13)CCCCC2
InChIInChI=1S/C13H13ClN2O/c14-9-5-4-6-10-12(9)13(17)15-11-7-2-1-3-8-16(10)11/h4-6H,1-3,7-8H2
InChIKeySPFSDHRJFXGBCM-UHFFFAOYSA-N
XLogP2.78
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The IUPAC name of 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one (CID 2324381) is 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one.
What is the SMILES notation for 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The canonical SMILES for 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one is O=c1nc2n(c3cccc(Cl)c13)CCCCC2.
What is the InChIKey of 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
The InChIKey is SPFSDHRJFXGBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-9-5-4-6-10-12(9)13(17)15-11-7-2-1-3-8-16(10)11/h4-6H,1-3,7-8H2.
What are the key properties of 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one?
4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one has a molecular weight of 248.71 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-8,9,10,11-tetrahydro-7H-azepino[1,2-a]quinazolin-5-one is sourced from PubChem (CID 2324381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).