2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone

C21H22FNO3 — CID 99876609

IUPAC2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H22FNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2/t17-/m0/s1
InChIKeyPLZOCUZYOMISOK-KRWDZBQOSA-N
MW355.41 g/mol
LogP3.89
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone

2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone (PubChem CID 99876609) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
PubChem CID99876609
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1CCCC[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C21H22FNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2/t17-/m0/s1
InChIKeyPLZOCUZYOMISOK-KRWDZBQOSA-N
XLogP3.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone (CID 99876609) is 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone is O=C(Cc1ccc2c(c1)OCO2)N1CCCC[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
The InChIKey is PLZOCUZYOMISOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22FNO3/c22-18-7-5-16(6-8-18)17-3-1-2-10-23(13-17)21(24)12-15-4-9-19-20(11-15)26-14-25-19/h4-9,11,17H,1-3,10,12-14H2/t17-/m0/s1.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone?
2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone has a molecular weight of 355.41 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-[(3R)-3-(4-fluorophenyl)azepan-1-yl]ethanone is sourced from PubChem (CID 99876609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).