1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one

C28H34N2O3 — CID 110230264

IUPAC1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)CCC2CCCO2)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C28H34N2O3/c1-2-16-29-17-18-30(27(31)15-14-25-12-8-19-33-25)21-24(28(29)32)20-23-11-6-7-13-26(23)22-9-4-3-5-10-22/h2-7,9-11,13,24-25H,1,8,12,14-21H2
InChIKeyXTVUWVLCLLYHDH-UHFFFAOYSA-N
MW446.59 g/mol
LogP4.33
Rot. Bonds8

About 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one

1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one (PubChem CID 110230264) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
PubChem CID110230264
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)CCC2CCCO2)CC(Cc2ccccc2-c2ccccc2)C1=O
InChIInChI=1S/C28H34N2O3/c1-2-16-29-17-18-30(27(31)15-14-25-12-8-19-33-25)21-24(28(29)32)20-23-11-6-7-13-26(23)22-9-4-3-5-10-22/h2-7,9-11,13,24-25H,1,8,12,14-21H2
InChIKeyXTVUWVLCLLYHDH-UHFFFAOYSA-N
XLogP4.33
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-[(2-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585352
(6S)-4-ethyl-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 92591288
(6S)-1-[3-[(2S)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586971
(6S)-1-[3-[(2R)-oxolan-2-yl]propanoyl]-6-[(4-phenylphenyl)methyl]-4-propyl-1,4-diazepan-5-one
CID 92586972
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
CID 92610796
(6R)-1-(3-methylbutanoyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92578958
(6S)-1-(1-methylimidazole-2-carbonyl)-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92567289
(6R)-1-[(2R)-oxolane-2-carbonyl]-6-[(3-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 92548408
(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-[(3S)-1-methyl-5-oxopyrrolidine-3-carbonyl]-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92607762
1-(1-methyl-5-oxopyrrolidine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230164

Frequently Asked Questions

What is the IUPAC name of 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one (CID 110230264) is 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one is C=CCN1CCN(C(=O)CCC2CCCO2)CC(Cc2ccccc2-c2ccccc2)C1=O.
What is the InChIKey of 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
The InChIKey is XTVUWVLCLLYHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-2-16-29-17-18-30(27(31)15-14-25-12-8-19-33-25)21-24(28(29)32)20-23-11-6-7-13-26(23)22-9-4-3-5-10-22/h2-7,9-11,13,24-25H,1,8,12,14-21H2.
What are the key properties of 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one?
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one has a molecular weight of 446.59 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one is sourced from PubChem (CID 110230264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).