(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

C13H16FNO3 — CID 144701597

IUPAC(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CC(C)[C@H](F)N2C
InChIInChI=1S/C13H16FNO3/c1-7-4-8-5-9(13(16)17)11(18-3)6-10(8)15(2)12(7)14/h5-7,12H,4H2,1-3H3,(H,16,17)/t7?,12-/m1/s1
InChIKeyNTUPDIVWQOGQNF-RKSKCOGQSA-N
MW253.27 g/mol
LogP2.32
Rot. Bonds2

About (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid

(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (PubChem CID 144701597) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
PubChem CID144701597
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
SMILESCOc1cc2c(cc1C(=O)O)CC(C)[C@H](F)N2C
InChIInChI=1S/C13H16FNO3/c1-7-4-8-5-9(13(16)17)11(18-3)6-10(8)15(2)12(7)14/h5-7,12H,4H2,1-3H3,(H,16,17)/t7?,12-/m1/s1
InChIKeyNTUPDIVWQOGQNF-RKSKCOGQSA-N
XLogP2.32
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The IUPAC name of (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid (CID 144701597) is (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid.
What is the SMILES notation for (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The canonical SMILES for (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is COc1cc2c(cc1C(=O)O)CC(C)[C@H](F)N2C.
What is the InChIKey of (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
The InChIKey is NTUPDIVWQOGQNF-RKSKCOGQSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-7-4-8-5-9(13(16)17)11(18-3)6-10(8)15(2)12(7)14/h5-7,12H,4H2,1-3H3,(H,16,17)/t7?,12-/m1/s1.
What are the key properties of (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid?
(2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 2.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-7-methoxy-1,3-dimethyl-3,4-dihydro-2H-quinoline-6-carboxylic acid is sourced from PubChem (CID 144701597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).