1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol

C17H26FNO3 — CID 131915575

IUPAC1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
SMILESCOc1cc(F)c(CN2CCC(O)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H26FNO3/c1-17(2)9-13(20)5-6-19(11-17)10-12-7-15(21-3)16(22-4)8-14(12)18/h7-8,13,20H,5-6,9-11H2,1-4H3
InChIKeyXKUJGDSUYBTQRV-UHFFFAOYSA-N
MW311.40 g/mol
LogP2.83
Rot. Bonds4

About 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol

1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol (PubChem CID 131915575) has the molecular formula C17H26FNO3 and a molecular weight of 311.40 g/mol. Its IUPAC name is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol.

Molecular Properties

Compound Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
PubChem CID131915575
Molecular FormulaC17H26FNO3
Molecular Weight311.40 g/mol
Exact Mass311.19
IUPAC Name1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol
SMILESCOc1cc(F)c(CN2CCC(O)CC(C)(C)C2)cc1OC
InChIInChI=1S/C17H26FNO3/c1-17(2)9-13(20)5-6-19(11-17)10-12-7-15(21-3)16(22-4)8-14(12)18/h7-8,13,20H,5-6,9-11H2,1-4H3
InChIKeyXKUJGDSUYBTQRV-UHFFFAOYSA-N
XLogP2.83
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,2-dimethylmorpholine
CID 77097951
(3S,4S)-3-benzyl-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-4-hydroxypiperidine-3-carboxylic acid
CID 135092771
1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 62917327
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3-dimethylpiperidin-4-amine
CID 120781623
1-[(2,5-difluorophenyl)methyl]piperidin-4-ol
CID 24904993
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
(3S)-1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 102878603
1-[(2,5-difluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120775152
3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607681
4-[1-(cyclopropylmethyl)imidazol-2-yl]-1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]piperidine
CID 70727403
1-[(5-chlorofuran-2-yl)methyl]-6,6-dimethylazepan-4-ol
CID 131905273
1-[[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]methyl]-6,6-dimethylazepan-4-ol
CID 131949611

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol?
The IUPAC name of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol (CID 131915575) is 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol.
What is the SMILES notation for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol?
The canonical SMILES for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol is COc1cc(F)c(CN2CCC(O)CC(C)(C)C2)cc1OC.
What is the InChIKey of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol?
The InChIKey is XKUJGDSUYBTQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FNO3/c1-17(2)9-13(20)5-6-19(11-17)10-12-7-15(21-3)16(22-4)8-14(12)18/h7-8,13,20H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol?
1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol has a molecular weight of 311.40 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-6,6-dimethylazepan-4-ol is sourced from PubChem (CID 131915575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).