7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole

C13H12BrFN2 — CID 123340439

IUPAC7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole
SMILESCC1=NCCCn2c1cc1cc(F)cc(Br)c12
InChIInChI=1S/C13H12BrFN2/c1-8-12-6-9-5-10(15)7-11(14)13(9)17(12)4-2-3-16-8/h5-7H,2-4H2,1H3
InChIKeyWBGHNNMBLWCCQF-UHFFFAOYSA-N
MW295.16 g/mol
LogP3.76
Rot. Bonds

About 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole

7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole (PubChem CID 123340439) has the molecular formula C13H12BrFN2 and a molecular weight of 295.16 g/mol. Its IUPAC name is 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole.

Molecular Properties

Compound Name7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole
PubChem CID123340439
Molecular FormulaC13H12BrFN2
Molecular Weight295.16 g/mol
Exact Mass294.02
IUPAC Name7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole
SMILESCC1=NCCCn2c1cc1cc(F)cc(Br)c12
InChIInChI=1S/C13H12BrFN2/c1-8-12-6-9-5-10(15)7-11(14)13(9)17(12)4-2-3-16-8/h5-7H,2-4H2,1H3
InChIKeyWBGHNNMBLWCCQF-UHFFFAOYSA-N
XLogP3.76
TPSA17.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole?
The IUPAC name of 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole (CID 123340439) is 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole.
What is the SMILES notation for 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole?
The canonical SMILES for 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole is CC1=NCCCn2c1cc1cc(F)cc(Br)c12.
What is the InChIKey of 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole?
The InChIKey is WBGHNNMBLWCCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2/c1-8-12-6-9-5-10(15)7-11(14)13(9)17(12)4-2-3-16-8/h5-7H,2-4H2,1H3.
What are the key properties of 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole?
7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole has a molecular weight of 295.16 g/mol, XLogP of 3.76, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-fluoro-1-methyl-4,5-dihydro-3H-[1,4]diazepino[1,2-a]indole is sourced from PubChem (CID 123340439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).