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

C13H13BrN2O — CID 722608

IUPAC2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(Br)ccc2nc2n1CCCCC2
InChIInChI=1S/C13H13BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8H,1-4,7H2
InChIKeyUVXPVYCKBNPTSQ-UHFFFAOYSA-N
MW293.16 g/mol
LogP2.89
Rot. Bonds

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

2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (PubChem CID 722608) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.

Molecular Properties

Compound Name2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
PubChem CID722608
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
SMILESO=c1c2cc(Br)ccc2nc2n1CCCCC2
InChIInChI=1S/C13H13BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8H,1-4,7H2
InChIKeyUVXPVYCKBNPTSQ-UHFFFAOYSA-N
XLogP2.89
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The IUPAC name of 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one (CID 722608) is 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one.
What is the SMILES notation for 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The canonical SMILES for 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is O=c1c2cc(Br)ccc2nc2n1CCCCC2.
What is the InChIKey of 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
The InChIKey is UVXPVYCKBNPTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8H,1-4,7H2.
What are the key properties of 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one?
2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one has a molecular weight of 293.16 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one is sourced from PubChem (CID 722608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).