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

C26H21ClN4O2 — CID 18940518

IUPACN-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H21ClN4O2/c1-16-6-2-3-7-19(16)25(32)29-18-10-11-20(22(27)14-18)26(33)31-13-12-17-15-28-30-24(17)21-8-4-5-9-23(21)31/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H,29,32)
InChIKeyPGVMGEUJDGUXDR-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.49
Rot. Bonds3

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

N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide (PubChem CID 18940518) has the molecular formula C26H21ClN4O2 and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
PubChem CID18940518
Molecular FormulaC26H21ClN4O2
Molecular Weight456.93 g/mol
Exact Mass456.14
IUPAC NameN-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1
InChIInChI=1S/C26H21ClN4O2/c1-16-6-2-3-7-19(16)25(32)29-18-10-11-20(22(27)14-18)26(33)31-13-12-17-15-28-30-24(17)21-8-4-5-9-23(21)31/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H,29,32)
InChIKeyPGVMGEUJDGUXDR-UHFFFAOYSA-N
XLogP5.49
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide?
The IUPAC name of N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide (CID 18940518) is N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide.
What is the SMILES notation for N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide?
The canonical SMILES for N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide?
The InChIKey is PGVMGEUJDGUXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O2/c1-16-6-2-3-7-19(16)25(32)29-18-10-11-20(22(27)14-18)26(33)31-13-12-17-15-28-30-24(17)21-8-4-5-9-23(21)31/h2-11,14-15H,12-13H2,1H3,(H,28,30)(H,29,32).
What are the key properties of N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide?
N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide has a molecular weight of 456.93 g/mol, XLogP of 5.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-methylbenzamide is sourced from PubChem (CID 18940518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).