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

C13H12Br2N2O — CID 14492710

IUPAC2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2n1CCCCC2
InChIInChI=1S/C13H12Br2N2O/c14-8-6-9-12(10(15)7-8)16-11-4-2-1-3-5-17(11)13(9)18/h6-7H,1-5H2
InChIKeyRNMAEPHNDZMZJB-UHFFFAOYSA-N
MW372.06 g/mol
LogP3.65
Rot. Bonds

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

2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 14492710) has the molecular formula C13H12Br2N2O and a molecular weight of 372.06 g/mol. Its IUPAC name is 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID14492710
Molecular FormulaC13H12Br2N2O
Molecular Weight372.06 g/mol
Exact Mass369.93
IUPAC Name2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2n1CCCCC2
InChIInChI=1S/C13H12Br2N2O/c14-8-6-9-12(10(15)7-8)16-11-4-2-1-3-5-17(11)13(9)18/h6-7H,1-5H2
InChIKeyRNMAEPHNDZMZJB-UHFFFAOYSA-N
XLogP3.65
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.06
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 14492710) is 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is O=c1c2cc(Br)cc(Br)c2nc2n1CCCCC2.
What is the InChIKey of 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is RNMAEPHNDZMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2N2O/c14-8-6-9-12(10(15)7-8)16-11-4-2-1-3-5-17(11)13(9)18/h6-7H,1-5H2.
What are the key properties of 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 372.06 g/mol, XLogP of 3.65, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 14492710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).