2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol

C13H15BrN2O — CID 44537693

IUPAC2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILESOC1c2cc(Br)ccc2N=C2CCCCCN21
InChIInChI=1S/C13H15BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8,13,17H,1-4,7H2
InChIKeyXGCAUXVRGSXJNQ-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.36
Rot. Bonds

About 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol

2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol (PubChem CID 44537693) has the molecular formula C13H15BrN2O and a molecular weight of 295.18 g/mol. Its IUPAC name is 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol.

Molecular Properties

Compound Name2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
PubChem CID44537693
Molecular FormulaC13H15BrN2O
Molecular Weight295.18 g/mol
Exact Mass294.04
IUPAC Name2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol
SMILESOC1c2cc(Br)ccc2N=C2CCCCCN21
InChIInChI=1S/C13H15BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8,13,17H,1-4,7H2
InChIKeyXGCAUXVRGSXJNQ-UHFFFAOYSA-N
XLogP3.36
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The IUPAC name of 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol (CID 44537693) is 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol.
What is the SMILES notation for 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The canonical SMILES for 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol is OC1c2cc(Br)ccc2N=C2CCCCCN21.
What is the InChIKey of 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
The InChIKey is XGCAUXVRGSXJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O/c14-9-5-6-11-10(8-9)13(17)16-7-3-1-2-4-12(16)15-11/h5-6,8,13,17H,1-4,7H2.
What are the key properties of 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol?
2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol has a molecular weight of 295.18 g/mol, XLogP of 3.36, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazolin-12-ol is sourced from PubChem (CID 44537693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).