8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

C19H14BrFN4O — CID 130439725

IUPAC8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCNC(=O)c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C19H14BrFN4O/c1-22-19(26)18-16-9-23-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)25(16)10-24-18/h2-8,10H,9H2,1H3,(H,22,26)
InChIKeyCPENXESWRQWUKJ-UHFFFAOYSA-N
MW413.25 g/mol
LogP3.48
Rot. Bonds2

About 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide

8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 130439725) has the molecular formula C19H14BrFN4O and a molecular weight of 413.25 g/mol. Its IUPAC name is 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID130439725
Molecular FormulaC19H14BrFN4O
Molecular Weight413.25 g/mol
Exact Mass412.03
IUPAC Name8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCNC(=O)c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2
InChIInChI=1S/C19H14BrFN4O/c1-22-19(26)18-16-9-23-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)25(16)10-24-18/h2-8,10H,9H2,1H3,(H,22,26)
InChIKeyCPENXESWRQWUKJ-UHFFFAOYSA-N
XLogP3.48
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.25
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 130439725) is 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is CNC(=O)c1ncn2c1CN=C(c1ccccc1F)c1cc(Br)ccc1-2.
What is the InChIKey of 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is CPENXESWRQWUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O/c1-22-19(26)18-16-9-23-17(12-4-2-3-5-14(12)21)13-8-11(20)6-7-15(13)25(16)10-24-18/h2-8,10H,9H2,1H3,(H,22,26).
What are the key properties of 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 413.25 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(2-fluorophenyl)-N-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 130439725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).