3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

C20H20N2O2 — CID 73403160

IUPAC3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CC=Cc2ccccc2)C1=O
InChIInChI=1S/C20H20N2O2/c1-16-14-21(15-23)18-11-5-6-12-19(18)22(20(16)24)13-7-10-17-8-3-2-4-9-17/h2-12,15-16H,13-14H2,1H3
InChIKeyXIXKZHBRWGFYJT-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.35
Rot. Bonds4

About 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 73403160) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID73403160
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CC=Cc2ccccc2)C1=O
InChIInChI=1S/C20H20N2O2/c1-16-14-21(15-23)18-11-5-6-12-19(18)22(20(16)24)13-7-10-17-8-3-2-4-9-17/h2-12,15-16H,13-14H2,1H3
InChIKeyXIXKZHBRWGFYJT-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-[(4-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243459
3-methyl-5-[(3-methylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243458
5-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243451
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 40899873
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243519
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243546
5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243562
N,N-dibutyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
CID 19243474
3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243496
1-[(E)-3-phenylprop-2-enyl]-3-propan-2-ylimidazolidine-2,4,5-trione
CID 7975819
1-[(E)-3-phenylprop-2-enyl]-2,3-dihydroindole-3-carboxylic acid
CID 80563415

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 73403160) is 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is CC1CN(C=O)c2ccccc2N(CC=Cc2ccccc2)C1=O.
What is the InChIKey of 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is XIXKZHBRWGFYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-16-14-21(15-23)18-11-5-6-12-19(18)22(20(16)24)13-7-10-17-8-3-2-4-9-17/h2-12,15-16H,13-14H2,1H3.
What are the key properties of 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 320.39 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 73403160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).