3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

C13H14BrFN2 — CID 18992735

IUPAC3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Br)cc2c1CN1CCCCCC1=N2
InChIInChI=1S/C13H14BrFN2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
InChIKeyPBWSOBGDYVCXBI-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.01
Rot. Bonds

About 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline

3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (PubChem CID 18992735) has the molecular formula C13H14BrFN2 and a molecular weight of 297.17 g/mol. Its IUPAC name is 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.

Molecular Properties

Compound Name3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
PubChem CID18992735
Molecular FormulaC13H14BrFN2
Molecular Weight297.17 g/mol
Exact Mass296.03
IUPAC Name3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
SMILESFc1cc(Br)cc2c1CN1CCCCCC1=N2
InChIInChI=1S/C13H14BrFN2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
InChIKeyPBWSOBGDYVCXBI-UHFFFAOYSA-N
XLogP4.01
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-Bromo-2,3-tetramethylene-3,4-dihydroquinazoline
CID 18992470
1-Fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 15337797
2-Fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 15337798
3-Fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 15337799
4-Fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CID 15337800
6-Bromo-8-fluoro-1,2,3,9-tetrahydropyrrolo[2,1-b]quinazoline
CID 18992202
3-bromo-1-fluoro-11H-pyrido[2,1-b]quinazoline
CID 18992229
7-Bromo-5-fluoro-2,10-diazapentacyclo[12.3.1.112,16.02,11.04,9]nonadeca-4(9),5,7,10-tetraene
CID 18992240
3-Bromo-1-fluoropyrido[2,1-b]quinazolin-11-imine
CID 18992263
7-Bromo-5-fluoro-2,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,10-tetraene
CID 18992272
3-bromo-1-fluoro-7,8,9,11-tetrahydro-6H-pyrido[2,1-b]quinazoline
CID 18992289
1-bromo-3-fluoro-11H-pyrido[2,1-b]quinazoline
CID 18992400

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The IUPAC name of 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline (CID 18992735) is 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline.
What is the SMILES notation for 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The canonical SMILES for 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is Fc1cc(Br)cc2c1CN1CCCCCC1=N2.
What is the InChIKey of 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
The InChIKey is PBWSOBGDYVCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2.
What are the key properties of 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline?
3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline has a molecular weight of 297.17 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-fluoro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline is sourced from PubChem (CID 18992735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).