(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C29H23N3O3 — CID 53326563

IUPAC(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H23N3O3/c33-29-26(19-21-10-3-1-4-11-21)30-28(23-13-5-2-6-14-23)25-16-7-8-17-27(25)31(29)20-22-12-9-15-24(18-22)32(34)35/h1-18,26H,19-20H2/t26-/m0/s1
InChIKeyXZHPLAFUZPFORF-SANMLTNESA-N
MW461.52 g/mol
LogP5.59
Rot. Bonds6

About (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 53326563) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID53326563
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESO=C1[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H23N3O3/c33-29-26(19-21-10-3-1-4-11-21)30-28(23-13-5-2-6-14-23)25-16-7-8-17-27(25)31(29)20-22-12-9-15-24(18-22)32(34)35/h1-18,26H,19-20H2/t26-/m0/s1
InChIKeyXZHPLAFUZPFORF-SANMLTNESA-N
XLogP5.59
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
(6aS)-5-[(3-nitrophenyl)methyl]-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 29157917
benzyl N-[1-[[1-(2,4-dinitrophenyl)imidazol-4-yl]methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamate
CID 10009204
1-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)-3-(3-nitrophenyl)urea
CID 10455303
3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
3-benzyl-7,8-diethoxy-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 69462376
[4-[4-[[(3S)-1,3-dibenzyl-5-(4-nitrophenyl)-2-oxo-3,6-dihydropyrrolo[3,2-e][1,4]diazepine-7-carbonyl]oxymethyl]phenyl]phenyl]-triphenylphosphanium
CID 53341929
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
2-[(3-nitrophenyl)methyl]-6-phenylpyridazin-3-one
CID 7659667
1-[(3-chlorophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 15993697
2-(3-bromophenyl)-N-[(3S)-1-[2-(2-nitrophenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]acetamide
CID 98155022
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258

Frequently Asked Questions

What is the IUPAC name of (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 53326563) is (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is O=C1[C@H](Cc2ccccc2)N=C(c2ccccc2)c2ccccc2N1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is XZHPLAFUZPFORF-SANMLTNESA-N. The full InChI is InChI=1S/C29H23N3O3/c33-29-26(19-21-10-3-1-4-11-21)30-28(23-13-5-2-6-14-23)25-16-7-8-17-27(25)31(29)20-22-12-9-15-24(18-22)32(34)35/h1-18,26H,19-20H2/t26-/m0/s1.
What are the key properties of (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
(3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 461.52 g/mol, XLogP of 5.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-benzyl-1-[(3-nitrophenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 53326563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).