1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid

C23H23FN2O3 — CID 156880509

IUPAC1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(NCC2(C(=O)O)CC2)nc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-13(2)19-20(14-3-5-15(24)6-4-14)17-8-7-16(27)11-18(17)26-21(19)25-12-23(9-10-23)22(28)29/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyABRSQXJBGGTRIA-UHFFFAOYSA-N
MW394.45 g/mol
LogP5.15
Rot. Bonds6

About 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid

1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 156880509) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID156880509
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(NCC2(C(=O)O)CC2)nc2cc(O)ccc2c1-c1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-13(2)19-20(14-3-5-15(24)6-4-14)17-8-7-16(27)11-18(17)26-21(19)25-12-23(9-10-23)22(28)29/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,25,26)(H,28,29)
InChIKeyABRSQXJBGGTRIA-UHFFFAOYSA-N
XLogP5.15
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.45
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

2-[(2,3-Dimethylphenyl)amino]-4-methylquinolin-5-ol
CID 135521448
2-[4-[Cyclopentyl(methyl)amino]piperidin-1-yl]-4-methylquinolin-7-ol
CID 5307341
2-(4-Ethylanilino)-4-methylquinolin-7-ol;hydrochloride
CID 135971382
2-(3,4-Dimethylanilino)-4-methylquinolin-7-ol;hydrochloride
CID 135472789
4-methyl-2-(4-methylpiperidin-1-yl)-1H-quinolin-5-one
CID 135476890
2-(Benzylamino)-4-methylquinolin-7-ol
CID 135857476
2-(3-Fluoro-4-Methyl-Anilino)-4-Methyl-Quinolin-5-Ol
CID 135567046
2-Anilino-4-methylquinolin-7-ol
CID 135521524
2-[4-(2-Fluorophenyl)piperazin-1-yl]-4-methylquinolin-7-ol
CID 135544635
2-(4-Hydroxyanilino)-4-methylquinolin-5-ol
CID 135609778
2-[(4-Fluorophenyl)methylamino]-4-methylquinolin-7-ol
CID 135609781
2-(4-Hydroxyanilino)-4-methylquinolin-7-ol;hydrochloride
CID 135857461

Frequently Asked Questions

What is the IUPAC name of 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid (CID 156880509) is 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid is CC(C)c1c(NCC2(C(=O)O)CC2)nc2cc(O)ccc2c1-c1ccc(F)cc1.
What is the InChIKey of 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ABRSQXJBGGTRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-13(2)19-20(14-3-5-15(24)6-4-14)17-8-7-16(27)11-18(17)26-21(19)25-12-23(9-10-23)22(28)29/h3-8,11,13,27H,9-10,12H2,1-2H3,(H,25,26)(H,28,29).
What are the key properties of 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid?
1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 394.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[4-(4-fluorophenyl)-7-hydroxy-3-propan-2-ylquinolin-2-yl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156880509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).