2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one

C13H18N2O — CID 523978

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2c(nc3n1CCCCC3)CCCC2
InChIInChI=1S/C13H18N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h1-9H2
InChIKeyQFNBTCDQRILBND-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.85
Rot. Bonds

About 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one

2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one (PubChem CID 523978) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one
PubChem CID523978
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2c(nc3n1CCCCC3)CCCC2
InChIInChI=1S/C13H18N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h1-9H2
InChIKeyQFNBTCDQRILBND-UHFFFAOYSA-N
XLogP1.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one (CID 523978) is 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one is O=c1c2c(nc3n1CCCCC3)CCCC2.
What is the InChIKey of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is QFNBTCDQRILBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13/h1-9H2.
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one?
2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 218.30 g/mol, XLogP of 1.85, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 523978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).