4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one

C21H23FN2O3 — CID 42499592

IUPAC4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
SMILESCO[C@H](C(=O)N1CCC(=O)N(Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C21H23FN2O3/c1-27-20(16-7-3-2-4-8-16)21(26)23-12-11-19(25)24(14-13-23)15-17-9-5-6-10-18(17)22/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeySVDJJDAUYSVYKO-FQEVSTJZSA-N
MW370.42 g/mol
LogP2.77
Rot. Bonds5

About 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one

4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one (PubChem CID 42499592) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
PubChem CID42499592
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
SMILESCO[C@H](C(=O)N1CCC(=O)N(Cc2ccccc2F)CC1)c1ccccc1
InChIInChI=1S/C21H23FN2O3/c1-27-20(16-7-3-2-4-8-16)21(26)23-12-11-19(25)24(14-13-23)15-17-9-5-6-10-18(17)22/h2-10,20H,11-15H2,1H3/t20-/m0/s1
InChIKeySVDJJDAUYSVYKO-FQEVSTJZSA-N
XLogP2.77
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
CID 45182359
(2R)-1-[4-(2-fluorophenyl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 95577530
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
3,3,3-trifluoro-1-[4-[(2S)-2-methoxy-2-phenylacetyl]piperazin-1-yl]propan-1-one
CID 94822095
4-[(2-fluorophenyl)methyl]-1-(3-thiophen-2-ylpropanoyl)-1,4-diazepan-5-one
CID 26328534
N-ethyl-4-[(2S)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234927
N-ethyl-4-[(2R)-2-methoxy-2-phenylacetyl]piperazine-1-carboxamide
CID 95234926
1-[4-(1-aminopropan-2-yl)piperazin-1-yl]-2-methoxy-2-phenylethanone
CID 63337963
1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
CID 26317434
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
1-(2,2-diphenylacetyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
CID 26359187
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxy-2-phenylethanone
CID 63310259

Frequently Asked Questions

What is the IUPAC name of 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one (CID 42499592) is 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one is CO[C@H](C(=O)N1CCC(=O)N(Cc2ccccc2F)CC1)c1ccccc1.
What is the InChIKey of 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one?
The InChIKey is SVDJJDAUYSVYKO-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-20(16-7-3-2-4-8-16)21(26)23-12-11-19(25)24(14-13-23)15-17-9-5-6-10-18(17)22/h2-10,20H,11-15H2,1H3/t20-/m0/s1.
What are the key properties of 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one?
4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one has a molecular weight of 370.42 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42499592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).