(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

C22H20N2O2 — CID 40899873

IUPAC(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESC[C@@H]1CN(C=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C22H20N2O2/c1-16-13-23(15-25)20-11-4-5-12-21(20)24(22(16)26)14-18-9-6-8-17-7-2-3-10-19(17)18/h2-12,15-16H,13-14H2,1H3/t16-/m1/s1
InChIKeyAWLQCVOOUBXOMN-MRXNPFEDSA-N
MW344.41 g/mol
LogP3.99
Rot. Bonds3

About (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 40899873) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID40899873
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESC[C@@H]1CN(C=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O
InChIInChI=1S/C22H20N2O2/c1-16-13-23(15-25)20-11-4-5-12-21(20)24(22(16)26)14-18-9-6-8-17-7-2-3-10-19(17)18/h2-12,15-16H,13-14H2,1H3/t16-/m1/s1
InChIKeyAWLQCVOOUBXOMN-MRXNPFEDSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.99
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

5-[(2-chlorophenyl)methyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243451
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
3-methyl-4-oxo-5-(3-phenylprop-2-enyl)-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 73403160
N,N-diethyl-2-(1-formyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)acetamide
CID 19243480
3-methyl-5-[3-(2-methylphenoxy)propyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243519
5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243534
5-[3-(2-chlorophenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243531
3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243496
3-methyl-5-[4-(2-methylphenoxy)butyl]-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243546
2-[(3S)-1-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]propanamide
CID 140741195
1-(naphthalen-1-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 82156899

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 40899873) is (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is C[C@@H]1CN(C=O)c2ccccc2N(Cc2cccc3ccccc23)C1=O.
What is the InChIKey of (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is AWLQCVOOUBXOMN-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-16-13-23(15-25)20-11-4-5-12-21(20)24(22(16)26)14-18-9-6-8-17-7-2-3-10-19(17)18/h2-12,15-16H,13-14H2,1H3/t16-/m1/s1.
What are the key properties of (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
(3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 344.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-5-(naphthalen-1-ylmethyl)-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 40899873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).