methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

C19H26FNO3 — CID 164868130

IUPACmethyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CCCCO1
InChIInChI=1S/C19H26FNO3/c1-3-15-10-17-14(8-13(9-18(17)20)19(22)23-2)11-21(15)12-16-6-4-5-7-24-16/h8-9,15-16H,3-7,10-12H2,1-2H3
InChIKeyLYSGNWYUHWISOD-UHFFFAOYSA-N
MW335.42 g/mol
LogP3.32
Rot. Bonds4

About methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate

methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (PubChem CID 164868130) has the molecular formula C19H26FNO3 and a molecular weight of 335.42 g/mol. Its IUPAC name is methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
PubChem CID164868130
Molecular FormulaC19H26FNO3
Molecular Weight335.42 g/mol
Exact Mass335.19
IUPAC Namemethyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
SMILESCCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CCCCO1
InChIInChI=1S/C19H26FNO3/c1-3-15-10-17-14(8-13(9-18(17)20)19(22)23-2)11-21(15)12-16-6-4-5-7-24-16/h8-9,15-16H,3-7,10-12H2,1-2H3
InChIKeyLYSGNWYUHWISOD-UHFFFAOYSA-N
XLogP3.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate with MolForge

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Related Compounds

(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 174236266
methyl 2-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-ethyl-5-fluoro-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 171594597
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
methyl (11aR)-7-fluoro-1,3,4,6,11,11a-hexahydro-[1,4]oxazino[4,3-b]isoquinoline-9-carboxylate
CID 175751429
methyl 3-(oxan-2-ylmethyl)benzimidazole-5-carboxylate
CID 175810663
methyl 4-amino-1-(oxolan-2-ylmethyl)pyrrole-2-carboxylate
CID 61293123
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186
(3S)-3-ethyl-5-fluoro-N-hydroxy-2-[[(1S,4S)-5-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164868426
methyl 1-[[(2R)-oxolan-2-yl]methyl]triazole-4-carboxylate
CID 129414230
dimethyl 5-(oxolan-2-ylmethylcarbamoylamino)benzene-1,3-dicarboxylate
CID 3788789
(3R)-2-[(2-acetyl-2-azabicyclo[2.1.1]hexan-4-yl)methyl]-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867794
methyl 8-chloro-3-(oxan-2-ylmethyl)-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylate
CID 105393575

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The IUPAC name of methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate (CID 164868130) is methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate.
What is the SMILES notation for methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The canonical SMILES for methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is CCC1Cc2c(F)cc(C(=O)OC)cc2CN1CC1CCCCO1.
What is the InChIKey of methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
The InChIKey is LYSGNWYUHWISOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FNO3/c1-3-15-10-17-14(8-13(9-18(17)20)19(22)23-2)11-21(15)12-16-6-4-5-7-24-16/h8-9,15-16H,3-7,10-12H2,1-2H3.
What are the key properties of methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate?
methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate has a molecular weight of 335.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate is sourced from PubChem (CID 164868130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).