3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

C30H25N3O2 — CID 147831940

IUPAC3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(N=Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C30H25N3O2/c1-35-25-18-16-23(17-19-25)21-33-27-15-9-8-14-26(27)28(24-12-6-3-7-13-24)32-29(30(33)34)31-20-22-10-4-2-5-11-22/h2-20,29H,21H2,1H3
InChIKeyHRGPWUTWYIBYLV-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.52
Rot. Bonds6

About 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one

3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (PubChem CID 147831940) has the molecular formula C30H25N3O2 and a molecular weight of 459.55 g/mol. Its IUPAC name is 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
PubChem CID147831940
Molecular FormulaC30H25N3O2
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
SMILESCOc1ccc(CN2C(=O)C(N=Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C30H25N3O2/c1-35-25-18-16-23(17-19-25)21-33-27-15-9-8-14-26(27)28(24-12-6-3-7-13-24)32-29(30(33)34)31-20-22-10-4-2-5-11-22/h2-20,29H,21H2,1H3
InChIKeyHRGPWUTWYIBYLV-UHFFFAOYSA-N
XLogP5.52
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one;ethane
CID 143109459
methyl N-benzoyl-N'-[1-[(4-methoxyphenyl)methyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]carbamimidothioate
CID 126497909
3-amino-5-(2,6-dichloro-4-methylphenyl)-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one
CID 58176439
(3S)-3-benzyl-1-ethyl-5-(4-methoxyphenyl)-3H-1,4-benzodiazepin-2-one
CID 10548072
1-benzyl-3-[(4-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 5116562
(7R)-7-amino-5-[(4-methoxyphenyl)methyl]-7H-benzo[d][1]benzazepin-6-one
CID 69040290
3,4-dihydroxy-1-[(4-methoxyphenyl)methyl]-3H-quinoxalin-2-one
CID 70055125
[1-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-5-phenyl-1,4-benzodiazepin-3-yl]thiourea
CID 167158940
3-amino-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 22135258
1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 3345025
5-chloro-3-[(3,4-diethylphenyl)methyl]-1-[(4-methoxyphenyl)methyl]-3H-1,4-benzodiazepin-2-one;ethane
CID 143595771
1-[(4-methylphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 3782732

Frequently Asked Questions

What is the IUPAC name of 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The IUPAC name of 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one (CID 147831940) is 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is COc1ccc(CN2C(=O)C(N=Cc3ccccc3)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
The InChIKey is HRGPWUTWYIBYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O2/c1-35-25-18-16-23(17-19-25)21-33-27-15-9-8-14-26(27)28(24-12-6-3-7-13-24)32-29(30(33)34)31-20-22-10-4-2-5-11-22/h2-20,29H,21H2,1H3.
What are the key properties of 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one?
3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one has a molecular weight of 459.55 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylideneamino)-1-[(4-methoxyphenyl)methyl]-5-phenyl-3H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 147831940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).