(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one

C28H29N3O2 — CID 95850786

IUPAC(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O
InChIInChI=1S/C28H29N3O2/c1-3-15-30-16-17-31(27(32)23-11-13-29-14-12-23)20-25(28(30)33)19-22-8-6-9-24(18-22)26-10-5-4-7-21(26)2/h3-14,18,25H,1,15-17,19-20H2,2H3/t25-/m1/s1
InChIKeyQKDWHNSHFIIVMH-RUZDIDTESA-N
MW439.56 g/mol
LogP4.39
Rot. Bonds6

About (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one

(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (PubChem CID 95850786) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
PubChem CID95850786
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O
InChIInChI=1S/C28H29N3O2/c1-3-15-30-16-17-31(27(32)23-11-13-29-14-12-23)20-25(28(30)33)19-22-8-6-9-24(18-22)26-10-5-4-7-21(26)2/h3-14,18,25H,1,15-17,19-20H2,2H3/t25-/m1/s1
InChIKeyQKDWHNSHFIIVMH-RUZDIDTESA-N
XLogP4.39
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one with MolForge

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Launch Full Analysis

Related Compounds

6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
1-(3-fluorobenzoyl)-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230362
(6S)-4-ethyl-1-(pyridine-4-carbonyl)-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92591520
(3S)-1-prop-2-enyl-4-(pyridine-4-carbonyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperazin-2-one
CID 124981099
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548408
(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548435
(6R)-1-(3-fluorobenzoyl)-6-[[3-(2-methylphenyl)phenyl]methyl]-1,4-diazepan-5-one
CID 92562194
(6S)-1-[(2R)-5-oxopyrrolidine-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548428
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
6-[[4-(2-fluorophenyl)phenyl]methyl]-4-prop-2-enyl-1-(1H-pyrazole-5-carbonyl)-1,4-diazepan-5-one
CID 110230668

Frequently Asked Questions

What is the IUPAC name of (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The IUPAC name of (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one (CID 95850786) is (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The canonical SMILES for (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one is C=CCN1CCN(C(=O)c2ccncc2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O.
What is the InChIKey of (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
The InChIKey is QKDWHNSHFIIVMH-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29N3O2/c1-3-15-30-16-17-31(27(32)23-11-13-29-14-12-23)20-25(28(30)33)19-22-8-6-9-24(18-22)26-10-5-4-7-21(26)2/h3-14,18,25H,1,15-17,19-20H2,2H3/t25-/m1/s1.
What are the key properties of (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one?
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one has a molecular weight of 439.56 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one is sourced from PubChem (CID 95850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).