N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide

C27H23FN4O2 — CID 18940534

IUPACN-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(C)c1
InChIInChI=1S/C27H23FN4O2/c1-16-7-8-19(28)14-23(16)26(33)30-20-9-10-21(17(2)13-20)27(34)32-12-11-18-15-29-31-25(18)22-5-3-4-6-24(22)32/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyWINOIPCZLRPXGF-UHFFFAOYSA-N
MW454.51 g/mol
LogP5.29
Rot. Bonds3

About N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide

N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide (PubChem CID 18940534) has the molecular formula C27H23FN4O2 and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
PubChem CID18940534
Molecular FormulaC27H23FN4O2
Molecular Weight454.51 g/mol
Exact Mass454.18
IUPAC NameN-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(C)c1
InChIInChI=1S/C27H23FN4O2/c1-16-7-8-19(28)14-23(16)26(33)30-20-9-10-21(17(2)13-20)27(34)32-12-11-18-15-29-31-25(18)22-5-3-4-6-24(22)32/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,33)
InChIKeyWINOIPCZLRPXGF-UHFFFAOYSA-N
XLogP5.29
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.51
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[[3-(1H-pyrazol-4-yl)benzoyl]amino]phenyl]-3-(trifluoromethyl)benzamide
CID 137632753
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1347824
N-[4-(4,5-Dihydro-2H-9-thia-1,2,6-triaza-cyclopenta[e]azulene-6-carbonyl)-phenyl]-5-fluoro-2-methyl-benzamide
CID 19699097
N-[3-(1H-indazol-6-yl)-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 50997019
(3R,4R)-N-(3-cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 71276323
4-[3-[(2,6-dimethylphenyl)methylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 77105902
4-[3-[2-(2,6-dimethylphenyl)ethylcarbamoyl]-4-fluorophenyl]-N-(1H-indazol-5-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 118888910
(3S,4S)-N-(3-cyano-4-fluorophenyl)-2-(2-methylpropyl)-1-oxo-3-(1H-pyrazol-4-yl)-3,4-dihydroisoquinoline-4-carboxamide
CID 122488859
(3S,4S)-N-(3-Cyano-4-fluorophenyl)-1-oxo-3-(1H-pyrazole-4-yl)-2-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
CID 122488860
N-(4-fluorophenyl)-3-[[4-oxo-6-(1H-pyrazol-4-yl)quinazolin-3-yl]methyl]benzamide
CID 155594113
6-[4-[(1-Acetyl-4-piperidyl)methyl]-1H-pyrazol-3-yl]-5-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305398
(rac)-6-[4-[1-(1-Acetylpiperidin-4-yl)ethyl]-1H-pyrazol-3-yl]-7-fluoro-1-methyl-3,4-dihydroquinolin-2-one
CID 121305412

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide (CID 18940534) is N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(C)c1.
What is the InChIKey of N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The InChIKey is WINOIPCZLRPXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O2/c1-16-7-8-19(28)14-23(16)26(33)30-20-9-10-21(17(2)13-20)27(34)32-12-11-18-15-29-31-25(18)22-5-3-4-6-24(22)32/h3-10,13-15H,11-12H2,1-2H3,(H,29,31)(H,30,33).
What are the key properties of N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide has a molecular weight of 454.51 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 18940534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).