(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid

C19H23FN2O5 — CID 174236272

IUPAC(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCOC(=O)c1cc(F)c2c(c1)CCN([C@@H]1CCOC3(C1)CN(C(=O)O)C3)C2
InChIInChI=1S/C19H23FN2O5/c1-26-17(23)13-6-12-2-4-21(9-15(12)16(20)7-13)14-3-5-27-19(8-14)10-22(11-19)18(24)25/h6-7,14H,2-5,8-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyOLYGAOUYWTWFON-CQSZACIVSA-N
MW378.40 g/mol
LogP1.88
Rot. Bonds2

About (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid

(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid (PubChem CID 174236272) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid.

Molecular Properties

Compound Name(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid
PubChem CID174236272
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Name(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid
SMILESCOC(=O)c1cc(F)c2c(c1)CCN([C@@H]1CCOC3(C1)CN(C(=O)O)C3)C2
InChIInChI=1S/C19H23FN2O5/c1-26-17(23)13-6-12-2-4-21(9-15(12)16(20)7-13)14-3-5-27-19(8-14)10-22(11-19)18(24)25/h6-7,14H,2-5,8-11H2,1H3,(H,24,25)/t14-/m1/s1
InChIKeyOLYGAOUYWTWFON-CQSZACIVSA-N
XLogP1.88
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid?
The IUPAC name of (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid (CID 174236272) is (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid.
What is the SMILES notation for (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid?
The canonical SMILES for (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid is COC(=O)c1cc(F)c2c(c1)CCN([C@@H]1CCOC3(C1)CN(C(=O)O)C3)C2.
What is the InChIKey of (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid?
The InChIKey is OLYGAOUYWTWFON-CQSZACIVSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-26-17(23)13-6-12-2-4-21(9-15(12)16(20)7-13)14-3-5-27-19(8-14)10-22(11-19)18(24)25/h6-7,14H,2-5,8-11H2,1H3,(H,24,25)/t14-/m1/s1.
What are the key properties of (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid?
(8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid has a molecular weight of 378.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R)-8-(8-fluoro-6-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-5-oxa-2-azaspiro[3.5]nonane-2-carboxylic acid is sourced from PubChem (CID 174236272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).