3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid

C24H25FN2O4 — CID 156880303

IUPAC3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)CO)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C24H25FN2O4/c1-12-7-14(3-6-19(12)25)22-18-5-4-17(29)10-20(18)27-23(21(22)13(2)11-28)26-16-8-15(9-16)24(30)31/h3-7,10,13,15-16,28-29H,8-9,11H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyBGPHMEYDWTYWTA-UHFFFAOYSA-N
MW424.47 g/mol
LogP4.43
Rot. Bonds6

About 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid

3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid (PubChem CID 156880303) has the molecular formula C24H25FN2O4 and a molecular weight of 424.47 g/mol. Its IUPAC name is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid
PubChem CID156880303
Molecular FormulaC24H25FN2O4
Molecular Weight424.47 g/mol
Exact Mass424.18
IUPAC Name3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid
SMILESCc1cc(-c2c(C(C)CO)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F
InChIInChI=1S/C24H25FN2O4/c1-12-7-14(3-6-19(12)25)22-18-5-4-17(29)10-20(18)27-23(21(22)13(2)11-28)26-16-8-15(9-16)24(30)31/h3-7,10,13,15-16,28-29H,8-9,11H2,1-2H3,(H,26,27)(H,30,31)
InChIKeyBGPHMEYDWTYWTA-UHFFFAOYSA-N
XLogP4.43
TPSA102.68 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid (CID 156880303) is 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid is Cc1cc(-c2c(C(C)CO)c(NC3CC(C(=O)O)C3)nc3cc(O)ccc23)ccc1F.
What is the InChIKey of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is BGPHMEYDWTYWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN2O4/c1-12-7-14(3-6-19(12)25)22-18-5-4-17(29)10-20(18)27-23(21(22)13(2)11-28)26-16-8-15(9-16)24(30)31/h3-7,10,13,15-16,28-29H,8-9,11H2,1-2H3,(H,26,27)(H,30,31).
What are the key properties of 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid?
3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 424.47 g/mol, XLogP of 4.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-fluoro-3-methylphenyl)-7-hydroxy-3-(1-hydroxypropan-2-yl)quinolin-2-yl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156880303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).