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

C25H17Cl2FN4O2 — CID 18940513

IUPAC2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H17Cl2FN4O2/c26-20-11-15(28)5-7-17(20)24(33)30-16-6-8-18(21(27)12-16)25(34)32-10-9-14-13-29-31-23(14)19-3-1-2-4-22(19)32/h1-8,11-13H,9-10H2,(H,29,31)(H,30,33)
InChIKeyAEVZIAOVGVAODT-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.98
Rot. Bonds3

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

2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide (PubChem CID 18940513) has the molecular formula C25H17Cl2FN4O2 and a molecular weight of 495.34 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
PubChem CID18940513
Molecular FormulaC25H17Cl2FN4O2
Molecular Weight495.34 g/mol
Exact Mass494.07
IUPAC Name2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C25H17Cl2FN4O2/c26-20-11-15(28)5-7-17(20)24(33)30-16-6-8-18(21(27)12-16)25(34)32-10-9-14-13-29-31-23(14)19-3-1-2-4-22(19)32/h1-8,11-13H,9-10H2,(H,29,31)(H,30,33)
InChIKeyAEVZIAOVGVAODT-UHFFFAOYSA-N
XLogP5.98
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide (CID 18940513) is 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide is O=C(Nc1ccc(C(=O)N2CCc3cn[nH]c3-c3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide?
The InChIKey is AEVZIAOVGVAODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN4O2/c26-20-11-15(28)5-7-17(20)24(33)30-16-6-8-18(21(27)12-16)25(34)32-10-9-14-13-29-31-23(14)19-3-1-2-4-22(19)32/h1-8,11-13H,9-10H2,(H,29,31)(H,30,33).
What are the key properties of 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide?
2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide has a molecular weight of 495.34 g/mol, XLogP of 5.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-(4,5-dihydro-1H-pyrazolo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 18940513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).