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

C13H19ClN2O — CID 13183098

IUPAC2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride
SMILESCl.O=c1c2c(nc3n1CCCCC3)CCCC2
InChIInChI=1S/C13H18N2O.ClH/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13;/h1-9H2;1H
InChIKeyBEGJIADHLBBTDE-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.27
Rot. Bonds

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

2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride (PubChem CID 13183098) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride.

Molecular Properties

Compound Name2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride
PubChem CID13183098
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride
SMILESCl.O=c1c2c(nc3n1CCCCC3)CCCC2
InChIInChI=1S/C13H18N2O.ClH/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13;/h1-9H2;1H
InChIKeyBEGJIADHLBBTDE-UHFFFAOYSA-N
XLogP2.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.27
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;hydrochloride?
The IUPAC name of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride (CID 13183098) is 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride.
What is the SMILES notation for 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
The canonical SMILES for 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride is Cl.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;hydrochloride?
The InChIKey is BEGJIADHLBBTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O.ClH/c16-13-10-6-3-4-7-11(10)14-12-8-2-1-5-9-15(12)13;/h1-9H2;1H.
What are the key properties of 2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride?
2,3,4,6,7,8,9,10-octahydro-1H-azepino[2,1-b]quinazolin-12-one;hydrochloride has a molecular weight of 254.76 g/mol, XLogP of 2.27, 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;hydrochloride is sourced from PubChem (CID 13183098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).