N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide

C27H24Cl2N4O3 — CID 69284276

IUPACN-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
SMILESCC(C(=O)NCc1cc(Cl)cc(Cl)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-16(25(34)30-15-17-12-19(28)14-20(29)13-17)26(35)32-24-27(36)33(2)22-11-7-6-10-21(22)23(31-24)18-8-4-3-5-9-18/h3-14,16,24H,15H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyUMSRDOGALSYCKB-UHFFFAOYSA-N
MW523.42 g/mol
LogP4.20
Rot. Bonds6

About N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide

N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide (PubChem CID 69284276) has the molecular formula C27H24Cl2N4O3 and a molecular weight of 523.42 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
PubChem CID69284276
Molecular FormulaC27H24Cl2N4O3
Molecular Weight523.42 g/mol
Exact Mass522.12
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide
SMILESCC(C(=O)NCc1cc(Cl)cc(Cl)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O
InChIInChI=1S/C27H24Cl2N4O3/c1-16(25(34)30-15-17-12-19(28)14-20(29)13-17)26(35)32-24-27(36)33(2)22-11-7-6-10-21(22)23(31-24)18-8-4-3-5-9-18/h3-14,16,24H,15H2,1-2H3,(H,30,34)(H,32,35)
InChIKeyUMSRDOGALSYCKB-UHFFFAOYSA-N
XLogP4.20
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide (CID 69284276) is N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide is CC(C(=O)NCc1cc(Cl)cc(Cl)c1)C(=O)NC1N=C(c2ccccc2)c2ccccc2N(C)C1=O.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide?
The InChIKey is UMSRDOGALSYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N4O3/c1-16(25(34)30-15-17-12-19(28)14-20(29)13-17)26(35)32-24-27(36)33(2)22-11-7-6-10-21(22)23(31-24)18-8-4-3-5-9-18/h3-14,16,24H,15H2,1-2H3,(H,30,34)(H,32,35).
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide?
N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide has a molecular weight of 523.42 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-methyl-N'-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)propanediamide is sourced from PubChem (CID 69284276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).