(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one

C26H30N2O3 — CID 92548408

IUPAC(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H30N2O3/c1-2-13-27-14-15-28(26(30)24-12-7-16-31-24)19-23(25(27)29)18-20-8-6-11-22(17-20)21-9-4-3-5-10-21/h2-6,8-11,17,23-24H,1,7,12-16,18-19H2/t23-,24-/m1/s1
InChIKeyYJWSUICXUBCRLW-DNQXCXABSA-N
MW418.54 g/mol
LogP3.55
Rot. Bonds6

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

(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one (PubChem CID 92548408) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
PubChem CID92548408
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O
InChIInChI=1S/C26H30N2O3/c1-2-13-27-14-15-28(26(30)24-12-7-16-31-24)19-23(25(27)29)18-20-8-6-11-22(17-20)21-9-4-3-5-10-21/h2-6,8-11,17,23-24H,1,7,12-16,18-19H2/t23-,24-/m1/s1
InChIKeyYJWSUICXUBCRLW-DNQXCXABSA-N
XLogP3.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

(6S)-6-[[3-(4-fluorophenyl)phenyl]methyl]-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548400
(6S)-1-[(2S)-oxolane-2-carbonyl]-4-prop-2-enyl-6-[(3-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548435
(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
(6R)-6-[[3-(2-methylphenyl)phenyl]methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95850786
6-[(4-phenylphenyl)methyl]-4-prop-2-enyl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 110229860
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 110230264
(6S)-1-(cyclobutanecarbonyl)-4-propyl-6-[(3-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92587174
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
1-(2-methylpyrazole-3-carbonyl)-6-[(3-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 110230416
(6S)-4-prop-2-enyl-1-(pyridine-4-carbonyl)-6-[(4-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548386
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The IUPAC name of (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one (CID 92548408) is (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one.
What is the SMILES notation for (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The canonical SMILES for (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one is C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O.
What is the InChIKey of (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The InChIKey is YJWSUICXUBCRLW-DNQXCXABSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-2-13-27-14-15-28(26(30)24-12-7-16-31-24)19-23(25(27)29)18-20-8-6-11-22(17-20)21-9-4-3-5-10-21/h2-6,8-11,17,23-24H,1,7,12-16,18-19H2/t23-,24-/m1/s1.
What are the key properties of (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one has a molecular weight of 418.54 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one is sourced from PubChem (CID 92548408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).