N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide

C28H24FN3O2 — CID 10503858

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1
InChIInChI=1S/C28H24FN3O2/c1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33)
InChIKeyRNCLWAMXMSBWEJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP5.71
Rot. Bonds3

About N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide (PubChem CID 10503858) has the molecular formula C28H24FN3O2 and a molecular weight of 453.52 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
PubChem CID10503858
Molecular FormulaC28H24FN3O2
Molecular Weight453.52 g/mol
Exact Mass453.19
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide
SMILESCc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1
InChIInChI=1S/C28H24FN3O2/c1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33)
InChIKeyRNCLWAMXMSBWEJ-UHFFFAOYSA-N
XLogP5.71
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide (CID 10503858) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide is Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(C)c1.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
The InChIKey is RNCLWAMXMSBWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O2/c1-18-9-10-21(29)15-25(18)27(33)30-22-11-12-24(19(2)14-22)28(34)32-17-23-7-5-13-31(23)16-20-6-3-4-8-26(20)32/h3-15H,16-17H2,1-2H3,(H,30,33).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide has a molecular weight of 453.52 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-3-methylphenyl]-5-fluoro-2-methylbenzamide is sourced from PubChem (CID 10503858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).