5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole

C19H26N2O3 — CID 92554036

IUPAC5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(CN2CCCCC[C@H]2c2cc(C)no2)c(OC)c1
InChIInChI=1S/C19H26N2O3/c1-14-11-19(24-20-14)17-7-5-4-6-10-21(17)13-15-8-9-16(22-2)12-18(15)23-3/h8-9,11-12,17H,4-7,10,13H2,1-3H3/t17-/m0/s1
InChIKeyVHRBOVHKOMCDHD-KRWDZBQOSA-N
MW330.43 g/mol
LogP4.12
Rot. Bonds5

About 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole

5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (PubChem CID 92554036) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
PubChem CID92554036
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
SMILESCOc1ccc(CN2CCCCC[C@H]2c2cc(C)no2)c(OC)c1
InChIInChI=1S/C19H26N2O3/c1-14-11-19(24-20-14)17-7-5-4-6-10-21(17)13-15-8-9-16(22-2)12-18(15)23-3/h8-9,11-12,17H,4-7,10,13H2,1-3H3/t17-/m0/s1
InChIKeyVHRBOVHKOMCDHD-KRWDZBQOSA-N
XLogP4.12
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056275
1-[(2,4-dimethoxyphenyl)methyl]-2-(5-methylthiophen-2-yl)azepane
CID 46366535
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
5-[(2S)-1-[(2-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 51584502
3-methyl-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95079360
5-[(2S)-1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 95056201
5-[1-[(2-ethoxyphenyl)methyl]pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 53034979
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-thiophen-2-ylazepane
CID 92878118
(2S)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878125
(2R)-1-[(2,4-dimethoxyphenyl)methyl]-2-(3-fluorophenyl)azepane
CID 92878124
5-[1-[(4-fluorophenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole
CID 46952927
2-[[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009621

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The IUPAC name of 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole (CID 92554036) is 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The canonical SMILES for 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is COc1ccc(CN2CCCCC[C@H]2c2cc(C)no2)c(OC)c1.
What is the InChIKey of 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
The InChIKey is VHRBOVHKOMCDHD-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-14-11-19(24-20-14)17-7-5-4-6-10-21(17)13-15-8-9-16(22-2)12-18(15)23-3/h8-9,11-12,17H,4-7,10,13H2,1-3H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole?
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole has a molecular weight of 330.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]azepan-2-yl]-3-methyl-1,2-oxazole is sourced from PubChem (CID 92554036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).