(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C20H23FN2O6 — CID 58593813

IUPAC(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc2ccnc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2cc1F
InChIInChI=1S/C20H23FN2O6/c1-20(2,3)29-19(26)23-10-12(8-15(23)18(24)25)28-17-13-9-14(21)16(27-4)7-11(13)5-6-22-17/h5-7,9,12,15H,8,10H2,1-4H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyKVOAODMVSJXCNQ-DOMZBBRYSA-N
MW406.41 g/mol
LogP3.22
Rot. Bonds4

About (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 58593813) has the molecular formula C20H23FN2O6 and a molecular weight of 406.41 g/mol. Its IUPAC name is (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID58593813
Molecular FormulaC20H23FN2O6
Molecular Weight406.41 g/mol
Exact Mass406.15
IUPAC Name(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cc2ccnc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2cc1F
InChIInChI=1S/C20H23FN2O6/c1-20(2,3)29-19(26)23-10-12(8-15(23)18(24)25)28-17-13-9-14(21)16(27-4)7-11(13)5-6-22-17/h5-7,9,12,15H,8,10H2,1-4H3,(H,24,25)/t12-,15+/m1/s1
InChIKeyKVOAODMVSJXCNQ-DOMZBBRYSA-N
XLogP3.22
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 58593813) is (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is COc1cc2ccnc(O[C@@H]3C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C3)c2cc1F.
What is the InChIKey of (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KVOAODMVSJXCNQ-DOMZBBRYSA-N. The full InChI is InChI=1S/C20H23FN2O6/c1-20(2,3)29-19(26)23-10-12(8-15(23)18(24)25)28-17-13-9-14(21)16(27-4)7-11(13)5-6-22-17/h5-7,9,12,15H,8,10H2,1-4H3,(H,24,25)/t12-,15+/m1/s1.
What are the key properties of (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 406.41 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58593813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).