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

C13H12Cl2N2O — CID 18992556

IUPAC1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one
SMILESO=C1CCC2=Nc3cc(Cl)cc(Cl)c3CN2CC1
InChIInChI=1S/C13H12Cl2N2O/c14-8-5-11(15)10-7-17-4-3-9(18)1-2-13(17)16-12(10)6-8/h5-6H,1-4,7H2
InChIKeyCANBDHRQBWJOMW-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.59
Rot. Bonds

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

1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one (PubChem CID 18992556) has the molecular formula C13H12Cl2N2O and a molecular weight of 283.16 g/mol. Its IUPAC name is 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one.

Molecular Properties

Compound Name1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one
PubChem CID18992556
Molecular FormulaC13H12Cl2N2O
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one
SMILESO=C1CCC2=Nc3cc(Cl)cc(Cl)c3CN2CC1
InChIInChI=1S/C13H12Cl2N2O/c14-8-5-11(15)10-7-17-4-3-9(18)1-2-13(17)16-12(10)6-8/h5-6H,1-4,7H2
InChIKeyCANBDHRQBWJOMW-UHFFFAOYSA-N
XLogP3.59
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one?
The IUPAC name of 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one (CID 18992556) is 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one.
What is the SMILES notation for 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one?
The canonical SMILES for 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one is O=C1CCC2=Nc3cc(Cl)cc(Cl)c3CN2CC1.
What is the InChIKey of 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one?
The InChIKey is CANBDHRQBWJOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O/c14-8-5-11(15)10-7-17-4-3-9(18)1-2-13(17)16-12(10)6-8/h5-6H,1-4,7H2.
What are the key properties of 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one?
1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one has a molecular weight of 283.16 g/mol, XLogP of 3.59, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-7,9,10,12-tetrahydro-6H-azepino[2,1-b]quinazolin-8-one is sourced from PubChem (CID 18992556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).