[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

C22H26FNO4 — CID 72717451

IUPAC[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C22H26FNO4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-11-5-4-6-16(14-24)15-7-9-18(23)10-8-15/h7-10,12-13,16H,4-6,11,14H2,1-3H3
InChIKeyZASFLPFKOPXMRF-UHFFFAOYSA-N
MW387.45 g/mol
LogP4.26
Rot. Bonds5

About [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone

[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 72717451) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID72717451
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)cc(OC)c1OC
InChIInChI=1S/C22H26FNO4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-11-5-4-6-16(14-24)15-7-9-18(23)10-8-15/h7-10,12-13,16H,4-6,11,14H2,1-3H3
InChIKeyZASFLPFKOPXMRF-UHFFFAOYSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 121130936
[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 3225906
[(3R)-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 1454031
(4-fluorophenyl)-[3-(4-fluorophenyl)piperidin-1-yl]methanone
CID 70334763
[3-(4-fluorophenyl)azepan-1-yl]-(3-methylphenyl)methanone
CID 90608748
4-[3-(4-fluorophenyl)azepane-1-carbonyl]-6-hydroxy-1H-pyridin-2-one
CID 121146340
[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 32840665
(3-fluoro-4-methoxyphenyl)-(3-phenylazepan-1-yl)methanone
CID 121146218
(4-bromophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 72717452
[(3R)-3-(4-fluorophenyl)azepan-1-yl]-(furan-3-yl)methanone
CID 99883345
4-[(3R)-1-(3,5-difluoro-4-methoxybenzoyl)pyrrolidin-3-yl]benzoic acid
CID 95725573
(6-ethoxy-3-pyridinyl)-[(3R)-3-(4-fluorophenyl)azepan-1-yl]methanone
CID 99876631

Frequently Asked Questions

What is the IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 72717451) is [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)N2CCCCC(c3ccc(F)cc3)C2)cc(OC)c1OC.
What is the InChIKey of [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ZASFLPFKOPXMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-26-19-12-17(13-20(27-2)21(19)28-3)22(25)24-11-5-4-6-16(14-24)15-7-9-18(23)10-8-15/h7-10,12-13,16H,4-6,11,14H2,1-3H3.
What are the key properties of [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone?
[3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 387.45 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-fluorophenyl)azepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 72717451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).