(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

C17H24FNO2 — CID 79539952

IUPAC(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2CC(C)O)ccc1F
InChIInChI=1S/C17H24FNO2/c1-12-10-14(7-8-16(12)18)17(21)19-9-5-3-4-6-15(19)11-13(2)20/h7-8,10,13,15,20H,3-6,9,11H2,1-2H3
InChIKeyORUFRUPEBOLQIS-UHFFFAOYSA-N
MW293.38 g/mol
LogP3.29
Rot. Bonds3

About (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (PubChem CID 79539952) has the molecular formula C17H24FNO2 and a molecular weight of 293.38 g/mol. Its IUPAC name is (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
PubChem CID79539952
Molecular FormulaC17H24FNO2
Molecular Weight293.38 g/mol
Exact Mass293.18
IUPAC Name(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCc1cc(C(=O)N2CCCCCC2CC(C)O)ccc1F
InChIInChI=1S/C17H24FNO2/c1-12-10-14(7-8-16(12)18)17(21)19-9-5-3-4-6-15(19)11-13(2)20/h7-8,10,13,15,20H,3-6,9,11H2,1-2H3
InChIKeyORUFRUPEBOLQIS-UHFFFAOYSA-N
XLogP3.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[2-(2-chloroethyl)piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone
CID 63393830
3-[(2R)-1-(4-fluoro-3-methylbenzoyl)piperidin-2-yl]propanoic acid
CID 129369081
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 79549123
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
(3-fluoro-4-methoxyphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546369
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107704806
(2,4-difluorophenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 79549414
(2-fluoro-5-methylphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546955
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107015758
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
1,3-dihydro-2-benzofuran-5-yl-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546805
[2-(2-hydroxypropyl)azepan-1-yl]-(5-methylfuran-2-yl)methanone
CID 79560605

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The IUPAC name of (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (CID 79539952) is (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is Cc1cc(C(=O)N2CCCCCC2CC(C)O)ccc1F.
What is the InChIKey of (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The InChIKey is ORUFRUPEBOLQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO2/c1-12-10-14(7-8-16(12)18)17(21)19-9-5-3-4-6-15(19)11-13(2)20/h7-8,10,13,15,20H,3-6,9,11H2,1-2H3.
What are the key properties of (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone has a molecular weight of 293.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is sourced from PubChem (CID 79539952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).