2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide

C26H18Cl2FN3O2 — CID 10743786

IUPAC2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c27-22-12-17(29)7-9-20(22)25(33)30-18-8-10-21(23(28)13-18)26(34)32-15-19-5-3-11-31(19)14-16-4-1-2-6-24(16)32/h1-13H,14-15H2,(H,30,33)
InChIKeyMGZAEJXRAJXGQL-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.39
Rot. Bonds3

About 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide

2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide (PubChem CID 10743786) has the molecular formula C26H18Cl2FN3O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide
PubChem CID10743786
Molecular FormulaC26H18Cl2FN3O2
Molecular Weight494.35 g/mol
Exact Mass493.08
IUPAC Name2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c27-22-12-17(29)7-9-20(22)25(33)30-18-8-10-21(23(28)13-18)26(34)32-15-19-5-3-11-31(19)14-16-4-1-2-6-24(16)32/h1-13H,14-15H2,(H,30,33)
InChIKeyMGZAEJXRAJXGQL-UHFFFAOYSA-N
XLogP6.39
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide (CID 10743786) is 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1)c1ccc(F)cc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide?
The InChIKey is MGZAEJXRAJXGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3O2/c27-22-12-17(29)7-9-20(22)25(33)30-18-8-10-21(23(28)13-18)26(34)32-15-19-5-3-11-31(19)14-16-4-1-2-6-24(16)32/h1-13H,14-15H2,(H,30,33).
What are the key properties of 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide?
2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide has a molecular weight of 494.35 g/mol, XLogP of 6.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 10743786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).