1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

C15H21F2NO3 — CID 56883036

IUPAC1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCOc1c(F)cc(CN2CCCC(O)(CO)CC2)cc1F
InChIInChI=1S/C15H21F2NO3/c1-21-14-12(16)7-11(8-13(14)17)9-18-5-2-3-15(20,10-19)4-6-18/h7-8,19-20H,2-6,9-10H2,1H3
InChIKeyJOKQPEIVUMIIMK-UHFFFAOYSA-N
MW301.33 g/mol
LogP1.68
Rot. Bonds4

About 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol

1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (PubChem CID 56883036) has the molecular formula C15H21F2NO3 and a molecular weight of 301.33 g/mol. Its IUPAC name is 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.

Molecular Properties

Compound Name1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
PubChem CID56883036
Molecular FormulaC15H21F2NO3
Molecular Weight301.33 g/mol
Exact Mass301.15
IUPAC Name1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
SMILESCOc1c(F)cc(CN2CCCC(O)(CO)CC2)cc1F
InChIInChI=1S/C15H21F2NO3/c1-21-14-12(16)7-11(8-13(14)17)9-18-5-2-3-15(20,10-19)4-6-18/h7-8,19-20H,2-6,9-10H2,1H3
InChIKeyJOKQPEIVUMIIMK-UHFFFAOYSA-N
XLogP1.68
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.33
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-difluorophenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56886709
1-[(3-chloro-5-fluoro-4-methoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
CID 70713874
(4S)-1-[(3,5-difluoro-4-methoxyphenyl)methyl]-N,N-dimethylazepan-4-amine
CID 99946945
(4R)-1-[[2-(dimethylamino)pyrimidin-5-yl]methyl]-4-(hydroxymethyl)azepan-4-ol
CID 99937329
4-(hydroxymethyl)-1-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56908922
2-[4-[[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methyl]phenoxy]acetic acid
CID 99941147
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)phenol
CID 117353440
3-fluoro-2-methoxy-5-(piperazin-1-ylmethyl)benzoic acid
CID 117424318
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-hydroxypiperidine-4-carboxylic acid
CID 56896082
4-(hydroxymethyl)-1-[(1-methylindol-2-yl)methyl]azepan-4-ol
CID 74236763
(4R)-4-(hydroxymethyl)-1-[3-(2-methoxyphenoxy)propyl]azepan-4-ol
CID 95707159
(3-fluoro-2-methoxyphenyl)-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 56905075

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The IUPAC name of 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol (CID 56883036) is 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol.
What is the SMILES notation for 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The canonical SMILES for 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is COc1c(F)cc(CN2CCCC(O)(CO)CC2)cc1F.
What is the InChIKey of 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
The InChIKey is JOKQPEIVUMIIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO3/c1-21-14-12(16)7-11(8-13(14)17)9-18-5-2-3-15(20,10-19)4-6-18/h7-8,19-20H,2-6,9-10H2,1H3.
What are the key properties of 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol?
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol has a molecular weight of 301.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol is sourced from PubChem (CID 56883036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).