3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

C22H26N2O3 — CID 19243496

IUPAC3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCOc2ccccc2C(C)C)C1=O
InChIInChI=1S/C22H26N2O3/c1-16(2)18-8-4-7-11-21(18)27-13-12-24-20-10-6-5-9-19(20)23(15-25)14-17(3)22(24)26/h4-11,15-17H,12-14H2,1-3H3
InChIKeyFLSUPEBLIMNYOW-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.83
Rot. Bonds6

About 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde

3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (PubChem CID 19243496) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.

Molecular Properties

Compound Name3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
PubChem CID19243496
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
SMILESCC1CN(C=O)c2ccccc2N(CCOc2ccccc2C(C)C)C1=O
InChIInChI=1S/C22H26N2O3/c1-16(2)18-8-4-7-11-21(18)27-13-12-24-20-10-6-5-9-19(20)23(15-25)14-17(3)22(24)26/h4-11,15-17H,12-14H2,1-3H3
InChIKeyFLSUPEBLIMNYOW-UHFFFAOYSA-N
XLogP3.83
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The IUPAC name of 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde (CID 19243496) is 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde.
What is the SMILES notation for 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The canonical SMILES for 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is CC1CN(C=O)c2ccccc2N(CCOc2ccccc2C(C)C)C1=O.
What is the InChIKey of 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
The InChIKey is FLSUPEBLIMNYOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16(2)18-8-4-7-11-21(18)27-13-12-24-20-10-6-5-9-19(20)23(15-25)14-17(3)22(24)26/h4-11,15-17H,12-14H2,1-3H3.
What are the key properties of 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde?
3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde has a molecular weight of 366.46 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-oxo-5-[2-(2-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde is sourced from PubChem (CID 19243496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).