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

C26H18Cl2FN3O2 — CID 54098883

IUPAC2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)c(Cl)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c27-20-10-7-16(29)12-19(20)26(34)30-17-8-9-18(21(28)13-17)25(33)24-23-6-3-11-32(23)14-15-4-1-2-5-22(15)31-24/h1-13,24,31H,14H2,(H,30,34)
InChIKeyMZDFLKQZODKQAW-UHFFFAOYSA-N
MW494.35 g/mol
LogP6.58
Rot. Bonds4

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

2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide (PubChem CID 54098883) 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-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide
PubChem CID54098883
Molecular FormulaC26H18Cl2FN3O2
Molecular Weight494.35 g/mol
Exact Mass493.08
IUPAC Name2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide
SMILESO=C(Nc1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)c(Cl)c1)c1cc(F)ccc1Cl
InChIInChI=1S/C26H18Cl2FN3O2/c27-20-10-7-16(29)12-19(20)26(34)30-17-8-9-18(21(28)13-17)25(33)24-23-6-3-11-32(23)14-15-4-1-2-5-22(15)31-24/h1-13,24,31H,14H2,(H,30,34)
InChIKeyMZDFLKQZODKQAW-UHFFFAOYSA-N
XLogP6.58
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]-2-methoxybenzamide
CID 57280237
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CID 54471267
N-[2-[4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)-2-methylphenyl]phenyl]acetamide
CID 57171432
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 17168217
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CID 10459252
2-chloro-N-(2,3-dihydro-1H-inden-5-yl)-4-fluorobenzamide
CID 6470489
N-(3-chloro-4-hydroxyphenyl)-5-fluoro-2-hydroxybenzamide
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CID 107013493
N-(4-chloro-3-fluorophenyl)-2,3-dihydro-1H-indole-2-carboxamide
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N-[4-(2,4,6,10,11,11a-hexahydro-1H-[1,4]oxazino[4,3-a][1,4]benzodiazepine-11-carbonyl)-3-chlorophenyl]-5-fluoro-2-methylbenzamide
CID 69221463
methyl 2-chloro-5-[(2-chloro-4-fluorobenzoyl)amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide?
The IUPAC name of 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide (CID 54098883) is 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide is O=C(Nc1ccc(C(=O)C2Nc3ccccc3Cn3cccc32)c(Cl)c1)c1cc(F)ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide?
The InChIKey is MZDFLKQZODKQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl2FN3O2/c27-20-10-7-16(29)12-19(20)26(34)30-17-8-9-18(21(28)13-17)25(33)24-23-6-3-11-32(23)14-15-4-1-2-5-22(15)31-24/h1-13,24,31H,14H2,(H,30,34).
What are the key properties of 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide?
2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide has a molecular weight of 494.35 g/mol, XLogP of 6.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-chloro-4-(6,11-dihydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6-carbonyl)phenyl]-5-fluorobenzamide is sourced from PubChem (CID 54098883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).