N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide

C26H24ClN3O2 — CID 15998487

IUPACN-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C(C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)
InChIKeyAAAUIKUIDRZZQT-UHFFFAOYSA-N
MW445.95 g/mol
LogP5.33
Rot. Bonds5

About N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide

N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide (PubChem CID 15998487) has the molecular formula C26H24ClN3O2 and a molecular weight of 445.95 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide
PubChem CID15998487
Molecular FormulaC26H24ClN3O2
Molecular Weight445.95 g/mol
Exact Mass445.16
IUPAC NameN-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide
SMILESCCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C(C)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31)
InChIKeyAAAUIKUIDRZZQT-UHFFFAOYSA-N
XLogP5.33
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide?
The IUPAC name of N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide (CID 15998487) is N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide?
The canonical SMILES for N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide is CCC(C(=O)Nc1cccc(Cl)c1)N1C(=O)C(C)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide?
The InChIKey is AAAUIKUIDRZZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2/c1-3-22(25(31)29-20-13-9-12-19(27)16-20)30-23-15-8-7-14-21(23)24(28-17(2)26(30)32)18-10-5-4-6-11-18/h4-17,22H,3H2,1-2H3,(H,29,31).
What are the key properties of N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide?
N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide has a molecular weight of 445.95 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-(3-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)butanamide is sourced from PubChem (CID 15998487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).