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

C21H18ClFN4O — CID 12801958

IUPAC8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCc1nc(C(=O)N(C)C)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H18ClFN4O/c1-12-25-20(21(28)26(2)3)18-11-24-19(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)27(12)18/h4-10H,11H2,1-3H3
InChIKeyIXSTYZSIGSJBRM-UHFFFAOYSA-N
MW396.85 g/mol
LogP4.03
Rot. Bonds2

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

8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (PubChem CID 12801958) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
PubChem CID12801958
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
SMILESCc1nc(C(=O)N(C)C)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2
InChIInChI=1S/C21H18ClFN4O/c1-12-25-20(21(28)26(2)3)18-11-24-19(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)27(12)18/h4-10H,11H2,1-3H3
InChIKeyIXSTYZSIGSJBRM-UHFFFAOYSA-N
XLogP4.03
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802015
8-chloro-6-(2-fluorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 10359044
8-chloro-6-(2-fluorophenyl)-2-methyl-4H-imidazo[1,2-a][1,4]benzodiazepine-1-carbaldehyde
CID 88841771
8-chloro-6-(2-chlorophenyl)-1-propyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide
CID 12802002
8-chloro-N,N-dimethyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine-1-carboxamide
CID 21486010
ethane;methane;1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxylic acid
CID 157349812
8-chloro-6-(2-fluorophenyl)-1-(methoxymethyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 19865812
8-chloro-3-(methoxymethyl)-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 12802019
1-(8-chloro-1-methyl-6-phenyl-4H-imidazo[1,5-a][1,4]benzodiazepin-3-yl)-N-methoxymethanimine
CID 54440462
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
8-chloro-3-(2-fluorophenyl)-1-methyl-4H-imidazo[1,5-a][1,4]benzodiazepine
CID 151250042
2-[7-chloro-5-(2-fluorophenyl)-1-methyl-2,3-dihydro-1,4-benzodiazepin-2-yl]acetamide
CID 3086937

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The IUPAC name of 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide (CID 12801958) is 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide.
What is the SMILES notation for 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The canonical SMILES for 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is Cc1nc(C(=O)N(C)C)c2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2.
What is the InChIKey of 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
The InChIKey is IXSTYZSIGSJBRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-12-25-20(21(28)26(2)3)18-11-24-19(14-6-4-5-7-16(14)23)15-10-13(22)8-9-17(15)27(12)18/h4-10H,11H2,1-3H3.
What are the key properties of 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide?
8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide has a molecular weight of 396.85 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-(2-fluorophenyl)-N,N,1-trimethyl-4H-imidazo[1,5-a][1,4]benzodiazepine-3-carboxamide is sourced from PubChem (CID 12801958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).