4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid

C27H24FN3O3 — CID 166783450

IUPAC4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(=O)O)cc3OC)nc2cc1N
InChIInChI=1S/C27H24FN3O3/c1-14(2)24-25(15-4-7-18(28)8-5-15)20-10-17(13-29)21(30)12-22(20)31-26(24)19-9-6-16(27(32)33)11-23(19)34-3/h4-14,29H,30H2,1-3H3,(H,32,33)/b29-13+
InChIKeyQWSYGPOTRJLJDG-VFLNYLIXSA-N
MW457.51 g/mol
LogP6.12
Rot. Bonds6

About 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid (PubChem CID 166783450) has the molecular formula C27H24FN3O3 and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
PubChem CID166783450
Molecular FormulaC27H24FN3O3
Molecular Weight457.51 g/mol
Exact Mass457.18
IUPAC Name4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid
SMILES[H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(=O)O)cc3OC)nc2cc1N
InChIInChI=1S/C27H24FN3O3/c1-14(2)24-25(15-4-7-18(28)8-5-15)20-10-17(13-29)21(30)12-22(20)31-26(24)19-9-6-16(27(32)33)11-23(19)34-3/h4-14,29H,30H2,1-3H3,(H,32,33)/b29-13+
InChIKeyQWSYGPOTRJLJDG-VFLNYLIXSA-N
XLogP6.12
TPSA109.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]benzamide
CID 166783153
4-[5-(4-fluorophenyl)-6-propan-2-yl-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879828
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-(2-methyl-1-methylsulfonylpropan-2-yl)indol-3-yl]benzoic acid
CID 155734580
3-fluoro-4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879708
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]-3-methylbenzoic acid
CID 174062678
4-[5-amino-1-(4-fluorophenyl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734841
5-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-6-methylpyridine-2-carboxylic acid;ethane
CID 155734765
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879861
3-[5-amino-1-(4-fluorophenyl)-6-methanimidoyl-2-propan-2-ylindol-3-yl]-2-methoxybenzoic acid
CID 155734388
4-[2-amino-5-(4-fluorophenyl)-3-methanimidoyl-6-propan-2-ylpyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
CID 155734547
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-2,2-dimethyl-3H-quinoxalin-1-yl]benzoic acid
CID 178012169
4-[5-amino-1-(4-fluorocyclohexa-2,4-dien-1-yl)-2-(1-hydroxy-2-methylpropan-2-yl)-6-methanimidoylindol-3-yl]benzoic acid
CID 155734653

Frequently Asked Questions

What is the IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid?
The IUPAC name of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid (CID 166783450) is 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid is [H]/N=C/c1cc2c(-c3ccc(F)cc3)c(C(C)C)c(-c3ccc(C(=O)O)cc3OC)nc2cc1N.
What is the InChIKey of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid?
The InChIKey is QWSYGPOTRJLJDG-VFLNYLIXSA-N. The full InChI is InChI=1S/C27H24FN3O3/c1-14(2)24-25(15-4-7-18(28)8-5-15)20-10-17(13-29)21(30)12-22(20)31-26(24)19-9-6-16(27(32)33)11-23(19)34-3/h4-14,29H,30H2,1-3H3,(H,32,33)/b29-13+.
What are the key properties of 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid?
4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid has a molecular weight of 457.51 g/mol, XLogP of 6.12, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-amino-4-(4-fluorophenyl)-6-methanimidoyl-3-propan-2-ylquinolin-2-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 166783450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).