2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide

C28H28ClN5O3 — CID 10369336

IUPAC2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-13-9-8-12-22(23)25(19-10-6-5-7-11-19)31-26(27(34)36)32-28(37)30-21-16-14-20(29)15-17-21/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37)
InChIKeyFYVXPNOIPIRXEH-UHFFFAOYSA-N
MW518.02 g/mol
LogP4.54
Rot. Bonds7

About 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide

2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide (PubChem CID 10369336) has the molecular formula C28H28ClN5O3 and a molecular weight of 518.02 g/mol. Its IUPAC name is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
PubChem CID10369336
Molecular FormulaC28H28ClN5O3
Molecular Weight518.02 g/mol
Exact Mass517.19
IUPAC Name2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-13-9-8-12-22(23)25(19-10-6-5-7-11-19)31-26(27(34)36)32-28(37)30-21-16-14-20(29)15-17-21/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37)
InChIKeyFYVXPNOIPIRXEH-UHFFFAOYSA-N
XLogP4.54
TPSA94.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.02
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The IUPAC name of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide (CID 10369336) is 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The canonical SMILES for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide is CCN(CC)C(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
The InChIKey is FYVXPNOIPIRXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3/c1-3-33(4-2)24(35)18-34-23-13-9-8-12-22(23)25(19-10-6-5-7-11-19)31-26(27(34)36)32-28(37)30-21-16-14-20(29)15-17-21/h5-17,26H,3-4,18H2,1-2H3,(H2,30,32,37).
What are the key properties of 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide?
2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide has a molecular weight of 518.02 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-chlorophenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]-N,N-diethylacetamide is sourced from PubChem (CID 10369336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).