2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid

C23H29FN2O2 — CID 67465654

IUPAC2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
SMILESCC(C)CNc1cc(C2N(C)c3ccc(C(=O)O)cc3CC2(C)C)ccc1F
InChIInChI=1S/C23H29FN2O2/c1-14(2)13-25-19-11-15(6-8-18(19)24)21-23(3,4)12-17-10-16(22(27)28)7-9-20(17)26(21)5/h6-11,14,21,25H,12-13H2,1-5H3,(H,27,28)
InChIKeyXYCLXDLPDKDJGA-UHFFFAOYSA-N
MW384.50 g/mol
LogP5.35
Rot. Bonds5

About 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid

2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid (PubChem CID 67465654) has the molecular formula C23H29FN2O2 and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid.

Molecular Properties

Compound Name2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
PubChem CID67465654
Molecular FormulaC23H29FN2O2
Molecular Weight384.50 g/mol
Exact Mass384.22
IUPAC Name2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid
SMILESCC(C)CNc1cc(C2N(C)c3ccc(C(=O)O)cc3CC2(C)C)ccc1F
InChIInChI=1S/C23H29FN2O2/c1-14(2)13-25-19-11-15(6-8-18(19)24)21-23(3,4)12-17-10-16(22(27)28)7-9-20(17)26(21)5/h6-11,14,21,25H,12-13H2,1-5H3,(H,27,28)
InChIKeyXYCLXDLPDKDJGA-UHFFFAOYSA-N
XLogP5.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.50
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The IUPAC name of 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid (CID 67465654) is 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid.
What is the SMILES notation for 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The canonical SMILES for 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid is CC(C)CNc1cc(C2N(C)c3ccc(C(=O)O)cc3CC2(C)C)ccc1F.
What is the InChIKey of 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
The InChIKey is XYCLXDLPDKDJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2/c1-14(2)13-25-19-11-15(6-8-18(19)24)21-23(3,4)12-17-10-16(22(27)28)7-9-20(17)26(21)5/h6-11,14,21,25H,12-13H2,1-5H3,(H,27,28).
What are the key properties of 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid?
2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid has a molecular weight of 384.50 g/mol, XLogP of 5.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-3-(2-methylpropylamino)phenyl]-1,3,3-trimethyl-2,4-dihydroquinoline-6-carboxylic acid is sourced from PubChem (CID 67465654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).