4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one

C21H23FN2O3 — CID 45182359

IUPAC4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
SMILESCOC(C(=O)N1CCC(=O)N(Cc2cccc(F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN2O3/c1-27-20(17-7-3-2-4-8-17)21(26)23-11-10-19(25)24(13-12-23)15-16-6-5-9-18(22)14-16/h2-9,14,20H,10-13,15H2,1H3
InChIKeyGHSWFJVTBPMOKF-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.77
Rot. Bonds5

About 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one

4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one (PubChem CID 45182359) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
PubChem CID45182359
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one
SMILESCOC(C(=O)N1CCC(=O)N(Cc2cccc(F)c2)CC1)c1ccccc1
InChIInChI=1S/C21H23FN2O3/c1-27-20(17-7-3-2-4-8-17)21(26)23-11-10-19(25)24(13-12-23)15-16-6-5-9-18(22)14-16/h2-9,14,20H,10-13,15H2,1H3
InChIKeyGHSWFJVTBPMOKF-UHFFFAOYSA-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-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
CID 42499592
1-(2-cyclopentyl-2-phenylacetyl)-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 45243624
1-[(3-fluorophenyl)methyl]-4-(2-hydroxy-4-methylpentanoyl)piperazin-2-one
CID 70710923
4-[(3-fluorophenyl)methyl]-1-(thiophene-2-carbonyl)-1,4-diazepan-5-one
CID 26342463
4-[(3-fluorophenyl)methyl]-1-(1-phenylpyrazole-4-carbonyl)-1,4-diazepan-5-one
CID 26358500
4-(2-hydroxy-2-phenylacetyl)-1-[(3-methoxyphenyl)methyl]piperazin-2-one
CID 70714022
1-[(1R)-cyclohex-3-ene-1-carbonyl]-4-[(3-fluorophenyl)methyl]-1,4-diazepan-5-one
CID 42371584
4-[2-amino-2-(4-methylphenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one;hydrochloride
CID 120668862
1-(2,2-diphenylacetyl)-4-(pyridin-4-ylmethyl)-1,4-diazepan-5-one
CID 26359187
1-[(2S)-2-cyclopentyl-2-phenylacetyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26336843
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 74501370

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one?
The IUPAC name of 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one (CID 45182359) is 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one?
The canonical SMILES for 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one is COC(C(=O)N1CCC(=O)N(Cc2cccc(F)c2)CC1)c1ccccc1.
What is the InChIKey of 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one?
The InChIKey is GHSWFJVTBPMOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-27-20(17-7-3-2-4-8-17)21(26)23-11-10-19(25)24(13-12-23)15-16-6-5-9-18(22)14-16/h2-9,14,20H,10-13,15H2,1H3.
What are the key properties of 4-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one?
4-[(3-fluorophenyl)methyl]-1-(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-[(3-fluorophenyl)methyl]-1-(2-methoxy-2-phenylacetyl)-1,4-diazepan-5-one is sourced from PubChem (CID 45182359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).