6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

C19H22FN3O4 — CID 22344458

IUPAC6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(Nc3cccc(F)c3C#N)CC2CC1C(=O)O
InChIInChI=1S/C19H22FN3O4/c1-27-19(26)23-10-11-5-6-13(7-12(11)8-17(23)18(24)25)22-16-4-2-3-15(20)14(16)9-21/h2-4,11-13,17,22H,5-8,10H2,1H3,(H,24,25)
InChIKeyVIDLEZDWMBYWCN-UHFFFAOYSA-N
MW375.40 g/mol
LogP2.82
Rot. Bonds3

About 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid

6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 22344458) has the molecular formula C19H22FN3O4 and a molecular weight of 375.40 g/mol. Its IUPAC name is 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
PubChem CID22344458
Molecular FormulaC19H22FN3O4
Molecular Weight375.40 g/mol
Exact Mass375.16
IUPAC Name6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(=O)N1CC2CCC(Nc3cccc(F)c3C#N)CC2CC1C(=O)O
InChIInChI=1S/C19H22FN3O4/c1-27-19(26)23-10-11-5-6-13(7-12(11)8-17(23)18(24)25)22-16-4-2-3-15(20)14(16)9-21/h2-4,11-13,17,22H,5-8,10H2,1H3,(H,24,25)
InChIKeyVIDLEZDWMBYWCN-UHFFFAOYSA-N
XLogP2.82
TPSA102.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid (CID 22344458) is 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is COC(=O)N1CC2CCC(Nc3cccc(F)c3C#N)CC2CC1C(=O)O.
What is the InChIKey of 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is VIDLEZDWMBYWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O4/c1-27-19(26)23-10-11-5-6-13(7-12(11)8-17(23)18(24)25)22-16-4-2-3-15(20)14(16)9-21/h2-4,11-13,17,22H,5-8,10H2,1H3,(H,24,25).
What are the key properties of 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid?
6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 375.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-3-fluoroanilino)-2-methoxycarbonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 22344458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).