(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C18H24FNO3 — CID 174236266

IUPAC(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)O)cc2CN1C[C@H]1CCCCO1
InChIInChI=1S/C18H24FNO3/c1-2-14-9-16-13(7-12(18(21)22)8-17(16)19)10-20(14)11-15-5-3-4-6-23-15/h7-8,14-15H,2-6,9-11H2,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyXLZBSGDSGGNSBC-HUUCEWRRSA-N
MW321.39 g/mol
LogP3.23
Rot. Bonds4

About (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 174236266) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID174236266
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Name(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESCC[C@@H]1Cc2c(F)cc(C(=O)O)cc2CN1C[C@H]1CCCCO1
InChIInChI=1S/C18H24FNO3/c1-2-14-9-16-13(7-12(18(21)22)8-17(16)19)10-20(14)11-15-5-3-4-6-23-15/h7-8,14-15H,2-6,9-11H2,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyXLZBSGDSGGNSBC-HUUCEWRRSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-ethyl-5-fluoro-2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 164868130
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
2-(oxan-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875186
(3R)-2-cyclobutyl-3-ethyl-5-fluoro-N-hydroxy-3,4-dihydro-1H-isoquinoline-7-carboxamide
CID 164867852
3,5-difluoro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63187467
3-fluoro-4-(oxolan-2-ylmethylsulfonyl)benzoic acid
CID 79186943
2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
1-(oxan-2-ylmethyl)piperidine-2-carboxylic acid
CID 43441213
3-fluoro-4-[[2-[(2S)-oxan-2-yl]acetyl]amino]benzoic acid
CID 129372952
(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
3-(oxan-2-ylmethyl)-2-oxo-1H-benzimidazole-5-carboxylic acid
CID 82783976
4-acetyl-1-(oxan-2-ylmethyl)pyrrole-2-carboxylic acid
CID 114604636

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 174236266) is (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is CC[C@@H]1Cc2c(F)cc(C(=O)O)cc2CN1C[C@H]1CCCCO1.
What is the InChIKey of (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is XLZBSGDSGGNSBC-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-2-14-9-16-13(7-12(18(21)22)8-17(16)19)10-20(14)11-15-5-3-4-6-23-15/h7-8,14-15H,2-6,9-11H2,1H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
(3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 321.39 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethyl-5-fluoro-2-[[(2R)-oxan-2-yl]methyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 174236266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).