N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide

C31H24N4O2 — CID 18917553

IUPACN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C31H24N4O2/c36-30(27-14-6-5-13-26(27)22-9-2-1-3-10-22)33-29-17-16-23(19-32-29)31(37)35-21-25-12-8-18-34(25)20-24-11-4-7-15-28(24)35/h1-19H,20-21H2,(H,32,33,36)
InChIKeyNCQQBBAXLMVSOY-UHFFFAOYSA-N
MW484.56 g/mol
LogP6.01
Rot. Bonds4

About N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide

N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide (PubChem CID 18917553) has the molecular formula C31H24N4O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide.

Molecular Properties

Compound NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
PubChem CID18917553
Molecular FormulaC31H24N4O2
Molecular Weight484.56 g/mol
Exact Mass484.19
IUPAC NameN-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1-c1ccccc1
InChIInChI=1S/C31H24N4O2/c36-30(27-14-6-5-13-26(27)22-9-2-1-3-10-22)33-29-17-16-23(19-32-29)31(37)35-21-25-12-8-18-34(25)20-24-11-4-7-15-28(24)35/h1-19H,20-21H2,(H,32,33,36)
InChIKeyNCQQBBAXLMVSOY-UHFFFAOYSA-N
XLogP6.01
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.56
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide?
The IUPAC name of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide (CID 18917553) is N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide.
What is the SMILES notation for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide?
The canonical SMILES for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cn1)c1ccccc1-c1ccccc1.
What is the InChIKey of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide?
The InChIKey is NCQQBBAXLMVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O2/c36-30(27-14-6-5-13-26(27)22-9-2-1-3-10-22)33-29-17-16-23(19-32-29)31(37)35-21-25-12-8-18-34(25)20-24-11-4-7-15-28(24)35/h1-19H,20-21H2,(H,32,33,36).
What are the key properties of N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide?
N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide has a molecular weight of 484.56 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)-2-pyridinyl]-2-phenylbenzamide is sourced from PubChem (CID 18917553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).