N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide

C26H25N3O2 — CID 22854095

IUPACN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
SMILESCN1C(=O)[C@H](NC(=O)CCCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H25N3O2/c1-29-22-17-9-8-16-21(22)24(20-14-6-3-7-15-20)28-25(26(29)31)27-23(30)18-10-13-19-11-4-2-5-12-19/h2-9,11-12,14-17,25H,10,13,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyORGDRVVUEBNSDP-RUZDIDTESA-N
MW411.50 g/mol
LogP3.97
Rot. Bonds6

About N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide

N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide (PubChem CID 22854095) has the molecular formula C26H25N3O2 and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide.

Molecular Properties

Compound NameN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
PubChem CID22854095
Molecular FormulaC26H25N3O2
Molecular Weight411.50 g/mol
Exact Mass411.19
IUPAC NameN-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide
SMILESCN1C(=O)[C@H](NC(=O)CCCc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C26H25N3O2/c1-29-22-17-9-8-16-21(22)24(20-14-6-3-7-15-20)28-25(26(29)31)27-23(30)18-10-13-19-11-4-2-5-12-19/h2-9,11-12,14-17,25H,10,13,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyORGDRVVUEBNSDP-RUZDIDTESA-N
XLogP3.97
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The IUPAC name of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide (CID 22854095) is N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide.
What is the SMILES notation for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The canonical SMILES for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide is CN1C(=O)[C@H](NC(=O)CCCc2ccccc2)N=C(c2ccccc2)c2ccccc21.
What is the InChIKey of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
The InChIKey is ORGDRVVUEBNSDP-RUZDIDTESA-N. The full InChI is InChI=1S/C26H25N3O2/c1-29-22-17-9-8-16-21(22)24(20-14-6-3-7-15-20)28-25(26(29)31)27-23(30)18-10-13-19-11-4-2-5-12-19/h2-9,11-12,14-17,25H,10,13,18H2,1H3,(H,27,30)/t25-/m1/s1.
What are the key properties of N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide?
N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide has a molecular weight of 411.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-4-phenylbutanamide is sourced from PubChem (CID 22854095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).