(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane

C21H26FNO2 — CID 92878124

IUPAC(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C21H26FNO2/c1-24-19-11-10-17(21(14-19)25-2)15-23-12-5-3-4-9-20(23)16-7-6-8-18(22)13-16/h6-8,10-11,13-14,20H,3-5,9,12,15H2,1-2H3/t20-/m1/s1
InChIKeyCSCQVXKAXQTZLX-HXUWFJFHSA-N
MW343.44 g/mol
LogP4.96
Rot. Bonds5

About (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane

(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane (PubChem CID 92878124) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane.

Molecular Properties

Compound Name(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
PubChem CID92878124
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
SMILESCOc1ccc(CN2CCCCC[C@@H]2c2cccc(F)c2)c(OC)c1
InChIInChI=1S/C21H26FNO2/c1-24-19-11-10-17(21(14-19)25-2)15-23-12-5-3-4-9-20(23)16-7-6-8-18(22)13-16/h6-8,10-11,13-14,20H,3-5,9,12,15H2,1-2H3/t20-/m1/s1
InChIKeyCSCQVXKAXQTZLX-HXUWFJFHSA-N
XLogP4.96
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
1-[(2,3-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)pyrrolidine
CID 20895888
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 92554036
1-[(3-fluorophenyl)methyl]-2-(4-methoxyphenyl)pyrrolidine
CID 20895836
2-methoxy-6-[[(2S)-2-(4-methoxyphenyl)azepan-1-yl]methyl]phenol
CID 92878226
3-[[(2S)-2-(3-fluorophenyl)azepan-1-yl]methyl]pyridin-2-amine
CID 99928446
2-methoxy-6-[[(2S)-2-(3-methylphenyl)azepan-1-yl]methyl]phenol
CID 92878225
(2R)-1-[(2-fluoro-5-methoxyphenyl)methyl]-2-phenylazetidine
CID 99928005
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane?
The IUPAC name of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane (CID 92878124) is (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane.
What is the SMILES notation for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane?
The canonical SMILES for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane is COc1ccc(CN2CCCCC[C@@H]2c2cccc(F)c2)c(OC)c1.
What is the InChIKey of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane?
The InChIKey is CSCQVXKAXQTZLX-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-24-19-11-10-17(21(14-19)25-2)15-23-12-5-3-4-9-20(23)16-7-6-8-18(22)13-16/h6-8,10-11,13-14,20H,3-5,9,12,15H2,1-2H3/t20-/m1/s1.
What are the key properties of (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane?
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane has a molecular weight of 343.44 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane is sourced from PubChem (CID 92878124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).