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

C24H22FN7O2 — CID 175750503

IUPAC2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F
InChIInChI=1S/C24H22FN7O2/c1-13-15(24(34)29-18-11-31(2)12-27-18)7-8-16(20(13)25)21-19(22(26)33)23-28-17-6-4-3-5-14(17)9-10-32(23)30-21/h3-8,11-12,28H,9-10H2,1-2H3,(H2,26,33)(H,29,34)
InChIKeyRNSHWXJYRHUBTG-UHFFFAOYSA-N
MW459.49 g/mol
LogP3.38
Rot. Bonds4

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

2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (PubChem CID 175750503) has the molecular formula C24H22FN7O2 and a molecular weight of 459.49 g/mol. Its IUPAC name is 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-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-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
PubChem CID175750503
Molecular FormulaC24H22FN7O2
Molecular Weight459.49 g/mol
Exact Mass459.18
IUPAC Name2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide
SMILESCc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F
InChIInChI=1S/C24H22FN7O2/c1-13-15(24(34)29-18-11-31(2)12-27-18)7-8-16(20(13)25)21-19(22(26)33)23-28-17-6-4-3-5-14(17)9-10-32(23)30-21/h3-8,11-12,28H,9-10H2,1-2H3,(H2,26,33)(H,29,34)
InChIKeyRNSHWXJYRHUBTG-UHFFFAOYSA-N
XLogP3.38
TPSA119.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-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-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide (CID 175750503) is 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-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-methylimidazol-4-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-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is Cc1c(C(=O)Nc2cn(C)cn2)ccc(-c2nn3c(c2C(N)=O)Nc2ccccc2CC3)c1F.
What is the InChIKey of 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
The InChIKey is RNSHWXJYRHUBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN7O2/c1-13-15(24(34)29-18-11-31(2)12-27-18)7-8-16(20(13)25)21-19(22(26)33)23-28-17-6-4-3-5-14(17)9-10-32(23)30-21/h3-8,11-12,28H,9-10H2,1-2H3,(H2,26,33)(H,29,34).
What are the key properties of 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide?
2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide has a molecular weight of 459.49 g/mol, XLogP of 3.38, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-3-methyl-4-[(1-methylimidazol-4-yl)carbamoyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carboxamide is sourced from PubChem (CID 175750503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).