2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide

C30H26N6O3 — CID 10075297

IUPAC2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)c1
InChIInChI=1S/C30H26N6O3/c1-20-8-7-11-23(18-20)33-30(39)35-28-29(38)36(19-26(37)32-22-14-16-31-17-15-22)25-13-6-5-12-24(25)27(34-28)21-9-3-2-4-10-21/h2-18,28H,19H2,1H3,(H,31,32,37)(H2,33,35,39)
InChIKeyMBYPTVYEOXRYSP-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.36
Rot. Bonds6

About 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide

2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide (PubChem CID 10075297) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
PubChem CID10075297
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide
SMILESCc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)c1
InChIInChI=1S/C30H26N6O3/c1-20-8-7-11-23(18-20)33-30(39)35-28-29(38)36(19-26(37)32-22-14-16-31-17-15-22)25-13-6-5-12-24(25)27(34-28)21-9-3-2-4-10-21/h2-18,28H,19H2,1H3,(H,31,32,37)(H2,33,35,39)
InChIKeyMBYPTVYEOXRYSP-UHFFFAOYSA-N
XLogP4.36
TPSA115.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide?
The IUPAC name of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide (CID 10075297) is 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide?
The canonical SMILES for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide is Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(CC(=O)Nc3ccncc3)C2=O)c1.
What is the InChIKey of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide?
The InChIKey is MBYPTVYEOXRYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-20-8-7-11-23(18-20)33-30(39)35-28-29(38)36(19-26(37)32-22-14-16-31-17-15-22)25-13-6-5-12-24(25)27(34-28)21-9-3-2-4-10-21/h2-18,28H,19H2,1H3,(H,31,32,37)(H2,33,35,39).
What are the key properties of 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide?
2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide has a molecular weight of 518.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N-pyridin-4-ylacetamide is sourced from PubChem (CID 10075297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).