6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid

C16H16BrFN2O3 — CID 130421172

IUPAC6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid
SMILESC[C@]1(Nc2c(C(=O)O)cnc3cc(F)c(Br)cc23)CCCOC1
InChIInChI=1S/C16H16BrFN2O3/c1-16(3-2-4-23-8-16)20-14-9-5-11(17)12(18)6-13(9)19-7-10(14)15(21)22/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyIWGZJLYCCOEPGQ-INIZCTEOSA-N
MW383.22 g/mol
LogP3.82
Rot. Bonds3

About 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid

6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid (PubChem CID 130421172) has the molecular formula C16H16BrFN2O3 and a molecular weight of 383.22 g/mol. Its IUPAC name is 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid.

Molecular Properties

Compound Name6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid
PubChem CID130421172
Molecular FormulaC16H16BrFN2O3
Molecular Weight383.22 g/mol
Exact Mass382.03
IUPAC Name6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid
SMILESC[C@]1(Nc2c(C(=O)O)cnc3cc(F)c(Br)cc23)CCCOC1
InChIInChI=1S/C16H16BrFN2O3/c1-16(3-2-4-23-8-16)20-14-9-5-11(17)12(18)6-13(9)19-7-10(14)15(21)22/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1
InChIKeyIWGZJLYCCOEPGQ-INIZCTEOSA-N
XLogP3.82
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.22
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid?
The IUPAC name of 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid (CID 130421172) is 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid.
What is the SMILES notation for 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid?
The canonical SMILES for 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid is C[C@]1(Nc2c(C(=O)O)cnc3cc(F)c(Br)cc23)CCCOC1.
What is the InChIKey of 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid?
The InChIKey is IWGZJLYCCOEPGQ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H16BrFN2O3/c1-16(3-2-4-23-8-16)20-14-9-5-11(17)12(18)6-13(9)19-7-10(14)15(21)22/h5-7H,2-4,8H2,1H3,(H,19,20)(H,21,22)/t16-/m0/s1.
What are the key properties of 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid?
6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid has a molecular weight of 383.22 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-fluoro-4-[[(3S)-3-methyloxan-3-yl]amino]quinoline-3-carboxylic acid is sourced from PubChem (CID 130421172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).