2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

C23H21FN8O2 — CID 175750471

IUPAC2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F
InChIInChI=1S/C23H21FN8O2/c1-12-14(22(34)28-23-26-11-31(2)30-23)7-8-15(18(12)24)19-17(20(25)33)21-27-16-6-4-3-5-13(16)9-10-32(21)29-19/h3-8,11,27H,9-10H2,1-2H3,(H2,25,33)(H,28,30,34)
InChIKeyVCABMYARTZZGCQ-UHFFFAOYSA-N
MW460.47 g/mol
LogP2.78
Rot. Bonds4

About 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide

2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 175750471) has the molecular formula C23H21FN8O2 and a molecular weight of 460.47 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.

Molecular Properties

Compound Name2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID175750471
Molecular FormulaC23H21FN8O2
Molecular Weight460.47 g/mol
Exact Mass460.18
IUPAC Name2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F
InChIInChI=1S/C23H21FN8O2/c1-12-14(22(34)28-23-26-11-31(2)30-23)7-8-15(18(12)24)19-17(20(25)33)21-27-16-6-4-3-5-13(16)9-10-32(21)29-19/h3-8,11,27H,9-10H2,1-2H3,(H2,25,33)(H,28,30,34)
InChIKeyVCABMYARTZZGCQ-UHFFFAOYSA-N
XLogP2.78
TPSA132.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide 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 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The IUPAC name of 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 175750471) is 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide.
What is the SMILES notation for 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The canonical SMILES for 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2ncn(C)n2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is VCABMYARTZZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O2/c1-12-14(22(34)28-23-26-11-31(2)30-23)7-8-15(18(12)24)19-17(20(25)33)21-27-16-6-4-3-5-13(16)9-10-32(21)29-19/h3-8,11,27H,9-10H2,1-2H3,(H2,25,33)(H,28,30,34).
What are the key properties of 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 460.47 g/mol, XLogP of 2.78, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-[(1-methyl-1,2,4-triazol-3-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 175750471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).