(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

C23H27FN2O4 — CID 26223405

IUPAC(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOCC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1
InChIInChI=1S/C23H27FN2O4/c1-29-17-23(28)26-14-21(30-16-19-8-5-9-20(24)12-19)13-25(22(27)15-26)11-10-18-6-3-2-4-7-18/h2-9,12,21H,10-11,13-17H2,1H3/t21-/m0/s1
InChIKeyFGEDECLRNVWTOA-NRFANRHFSA-N
MW414.48 g/mol
LogP2.27
Rot. Bonds8

About (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one

(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (PubChem CID 26223405) has the molecular formula C23H27FN2O4 and a molecular weight of 414.48 g/mol. Its IUPAC name is (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
PubChem CID26223405
Molecular FormulaC23H27FN2O4
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
SMILESCOCC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1
InChIInChI=1S/C23H27FN2O4/c1-29-17-23(28)26-14-21(30-16-19-8-5-9-20(24)12-19)13-25(22(27)15-26)11-10-18-6-3-2-4-7-18/h2-9,12,21H,10-11,13-17H2,1H3/t21-/m0/s1
InChIKeyFGEDECLRNVWTOA-NRFANRHFSA-N
XLogP2.27
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-2-carbonyl)-1,4-diazepan-2-one
CID 45165286
(6R)-6-[(3-fluorophenyl)methoxy]-4-(5-methylpyrazine-2-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26233712
6-[(3-methoxyphenyl)methoxy]-4-(2-methylsulfanylacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 45160740
(6R)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one
CID 26139823
(6S)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(3-pyridin-4-ylpropanoyl)-1,4-diazepan-2-one
CID 26145530
4-acetyl-6-[(3-fluorophenyl)methoxy]-1-[(2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 122540062
6-[(3-fluorophenyl)methoxy]-3-oxo-4-prop-2-enyl-1,4-diazepane-1-carboxylic acid
CID 122540064
(6S)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230596
(6R)-6-[(3-methoxyphenyl)methoxy]-1-(2-phenylethyl)-4-(pyridine-4-carbonyl)-1,4-diazepan-2-one
CID 26230598
6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-4-(4,4,4-trifluorobutanoyl)-1,4-diazepan-2-one
CID 45159208
(6R)-6-[(3-methoxyphenyl)methoxy]-4-(oxane-4-carbonyl)-1-(2-phenylethyl)-1,4-diazepan-2-one
CID 26138132
(6S)-4-(2,2-dimethylpropanoyl)-6-[(3-fluorophenyl)methoxy]-1-(2-methylpropyl)-1,4-diazepan-2-one
CID 26234567

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The IUPAC name of (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one (CID 26223405) is (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one.
What is the SMILES notation for (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The canonical SMILES for (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is COCC(=O)N1CC(=O)N(CCc2ccccc2)C[C@H](OCc2cccc(F)c2)C1.
What is the InChIKey of (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
The InChIKey is FGEDECLRNVWTOA-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27FN2O4/c1-29-17-23(28)26-14-21(30-16-19-8-5-9-20(24)12-19)13-25(22(27)15-26)11-10-18-6-3-2-4-7-18/h2-9,12,21H,10-11,13-17H2,1H3/t21-/m0/s1.
What are the key properties of (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one?
(6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one has a molecular weight of 414.48 g/mol, XLogP of 2.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[(3-fluorophenyl)methoxy]-4-(2-methoxyacetyl)-1-(2-phenylethyl)-1,4-diazepan-2-one is sourced from PubChem (CID 26223405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).