(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one

C24H27FN2O3 — CID 92610796

IUPAC(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O
InChIInChI=1S/C24H27FN2O3/c1-3-11-26-12-13-27(23(28)17-30-2)16-20(24(26)29)14-18-7-4-5-10-22(18)19-8-6-9-21(25)15-19/h3-10,15,20H,1,11-14,16-17H2,2H3/t20-/m0/s1
InChIKeyZGEATZXBJYLVDQ-FQEVSTJZSA-N
MW410.49 g/mol
LogP3.15
Rot. Bonds7

About (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one

(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one (PubChem CID 92610796) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
PubChem CID92610796
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one
SMILESC=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O
InChIInChI=1S/C24H27FN2O3/c1-3-11-26-12-13-27(23(28)17-30-2)16-20(24(26)29)14-18-7-4-5-10-22(18)19-8-6-9-21(25)15-19/h3-10,15,20H,1,11-14,16-17H2,2H3/t20-/m0/s1
InChIKeyZGEATZXBJYLVDQ-FQEVSTJZSA-N
XLogP3.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 53.15
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
(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
1-[3-(oxolan-2-yl)propanoyl]-6-[(2-phenylphenyl)methyl]-4-prop-2-enyl-1,4-diazepan-5-one
CID 110230264
(6S)-1-(cyclopentanecarbonyl)-4-prop-2-enyl-6-[(2-pyridin-4-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548518
(6R)-6-[(3-phenylphenyl)methyl]-1-propanoyl-4-prop-2-enyl-1,4-diazepan-5-one
CID 92585340
4-ethyl-1-(2-methoxyacetyl)-6-[(3-phenylphenyl)methyl]-1,4-diazepan-5-one
CID 110230396
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-4-methyl-1-(2-pyridin-3-ylacetyl)-1,4-diazepan-5-one
CID 92608520
1-(1-methyl-5-oxopyrrolidine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 110230164
(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
(6S)-1-(6-oxo-1H-pyridazine-3-carbonyl)-4-prop-2-enyl-6-[(2-pyridin-3-ylphenyl)methyl]-1,4-diazepan-5-one
CID 92548508
1-ethyl-3-[[2-(4-fluorophenyl)phenyl]methyl]-4-(2-methoxyacetyl)piperazin-2-one
CID 110088248

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one?
The IUPAC name of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one (CID 92610796) is (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one.
What is the SMILES notation for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one?
The canonical SMILES for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one is C=CCN1CCN(C(=O)COC)C[C@H](Cc2ccccc2-c2cccc(F)c2)C1=O.
What is the InChIKey of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one?
The InChIKey is ZGEATZXBJYLVDQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-3-11-26-12-13-27(23(28)17-30-2)16-20(24(26)29)14-18-7-4-5-10-22(18)19-8-6-9-21(25)15-19/h3-10,15,20H,1,11-14,16-17H2,2H3/t20-/m0/s1.
What are the key properties of (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one?
(6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one has a molecular weight of 410.49 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[2-(3-fluorophenyl)phenyl]methyl]-1-(2-methoxyacetyl)-4-prop-2-enyl-1,4-diazepan-5-one is sourced from PubChem (CID 92610796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).