1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one

C28H30N2O3 — CID 19243566

IUPAC1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCc1ccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O3/c1-21-14-16-24(17-15-21)33-19-9-8-18-29-25-12-6-7-13-26(25)30(20-22(2)27(29)31)28(32)23-10-4-3-5-11-23/h3-7,10-17,22H,8-9,18-20H2,1-2H3
InChIKeyQFGUHPBBTFVAOW-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.48
Rot. Bonds7

About 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one

1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one (PubChem CID 19243566) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
PubChem CID19243566
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
SMILESCc1ccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C28H30N2O3/c1-21-14-16-24(17-15-21)33-19-9-8-18-29-25-12-6-7-13-26(25)30(20-22(2)27(29)31)28(32)23-10-4-3-5-11-23/h3-7,10-17,22H,8-9,18-20H2,1-2H3
InChIKeyQFGUHPBBTFVAOW-UHFFFAOYSA-N
XLogP5.48
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-benzoyl-3-methyl-5-[4-(4-propan-2-ylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243584
1-benzoyl-5-[2-(4-methoxyphenoxy)ethyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243669
1-benzoyl-3-methyl-5-[2-(4-propan-2-ylphenoxy)ethyl]-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243670
1-benzoyl-5-[4-(2,3-dimethylphenoxy)butyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243575
5-[4-(4-methoxyphenoxy)butyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243562
1-benzoyl-5-[(2-fluorophenyl)methyl]-3-methyl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243610
2-(1-benzoyl-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepin-5-yl)-N,N-bis(2-methylpropyl)acetamide
CID 19243644
3-methyl-5-(4-methylbenzoyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 20896294
1-benzoyl-3-methyl-5-propan-2-yl-2,3-dihydro-1,5-benzodiazepin-4-one
CID 19243606
5-[3-(3,5-dimethylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243534
5-[3-(4-tert-butylphenoxy)propyl]-3-methyl-4-oxo-2,3-dihydro-1,5-benzodiazepine-1-carbaldehyde
CID 19243542
N-[(3R)-1-[3-(4-methylphenoxy)propyl]-2-oxo-3H-indol-3-yl]acetamide
CID 9178364

Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The IUPAC name of 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one (CID 19243566) is 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one is Cc1ccc(OCCCCN2C(=O)C(C)CN(C(=O)c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
The InChIKey is QFGUHPBBTFVAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-21-14-16-24(17-15-21)33-19-9-8-18-29-25-12-6-7-13-26(25)30(20-22(2)27(29)31)28(32)23-10-4-3-5-11-23/h3-7,10-17,22H,8-9,18-20H2,1-2H3.
What are the key properties of 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one?
1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one has a molecular weight of 442.56 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-3-methyl-5-[4-(4-methylphenoxy)butyl]-2,3-dihydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 19243566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).