2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid

C19H19FN4O3 — CID 58375468

IUPAC2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid
SMILESCn1ncnc1C1C(=O)C2=C(C(=O)O)CCCC2NC1c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O3/c1-24-18(21-9-22-24)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12(19(26)27)14(13)17(15)25/h5-9,13,15-16,23H,2-4H2,1H3,(H,26,27)
InChIKeyDVMVZBVJSYANFI-UHFFFAOYSA-N
MW370.38 g/mol
LogP1.89
Rot. Bonds3

About 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid

2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid (PubChem CID 58375468) has the molecular formula C19H19FN4O3 and a molecular weight of 370.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid
PubChem CID58375468
Molecular FormulaC19H19FN4O3
Molecular Weight370.38 g/mol
Exact Mass370.14
IUPAC Name2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid
SMILESCn1ncnc1C1C(=O)C2=C(C(=O)O)CCCC2NC1c1ccc(F)cc1
InChIInChI=1S/C19H19FN4O3/c1-24-18(21-9-22-24)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12(19(26)27)14(13)17(15)25/h5-9,13,15-16,23H,2-4H2,1H3,(H,26,27)
InChIKeyDVMVZBVJSYANFI-UHFFFAOYSA-N
XLogP1.89
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid?
The IUPAC name of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid (CID 58375468) is 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid.
What is the SMILES notation for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid?
The canonical SMILES for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid is Cn1ncnc1C1C(=O)C2=C(C(=O)O)CCCC2NC1c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid?
The InChIKey is DVMVZBVJSYANFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O3/c1-24-18(21-9-22-24)15-16(10-5-7-11(20)8-6-10)23-13-4-2-3-12(19(26)27)14(13)17(15)25/h5-9,13,15-16,23H,2-4H2,1H3,(H,26,27).
What are the key properties of 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid?
2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid has a molecular weight of 370.38 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-(2-methyl-1,2,4-triazol-3-yl)-4-oxo-2,3,6,7,8,8a-hexahydro-1H-quinoline-5-carboxylic acid is sourced from PubChem (CID 58375468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).