methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate

C28H24FN3O4 — CID 151124053

IUPACmethyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C28H24FN3O4/c1-35-25-14-24-21(13-20(25)16-8-11-19(23(29)12-16)28(34)36-2)26(31-17-6-4-3-5-7-17)22(15-30-24)27(33)32-18-9-10-18/h3-8,11-15,18H,9-10H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyMSURHLJOMPMWNK-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.47
Rot. Bonds7

About methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate

methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate (PubChem CID 151124053) has the molecular formula C28H24FN3O4 and a molecular weight of 485.52 g/mol. Its IUPAC name is methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate
PubChem CID151124053
Molecular FormulaC28H24FN3O4
Molecular Weight485.52 g/mol
Exact Mass485.18
IUPAC Namemethyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2OC)cc1F
InChIInChI=1S/C28H24FN3O4/c1-35-25-14-24-21(13-20(25)16-8-11-19(23(29)12-16)28(34)36-2)26(31-17-6-4-3-5-7-17)22(15-30-24)27(33)32-18-9-10-18/h3-8,11-15,18H,9-10H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyMSURHLJOMPMWNK-UHFFFAOYSA-N
XLogP5.47
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate?
The IUPAC name of methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate (CID 151124053) is methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate.
What is the SMILES notation for methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate?
The canonical SMILES for methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate is COC(=O)c1ccc(-c2cc3c(Nc4ccccc4)c(C(=O)NC4CC4)cnc3cc2OC)cc1F.
What is the InChIKey of methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate?
The InChIKey is MSURHLJOMPMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN3O4/c1-35-25-14-24-21(13-20(25)16-8-11-19(23(29)12-16)28(34)36-2)26(31-17-6-4-3-5-7-17)22(15-30-24)27(33)32-18-9-10-18/h3-8,11-15,18H,9-10H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate?
methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate has a molecular weight of 485.52 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-anilino-3-(cyclopropylcarbamoyl)-7-methoxyquinolin-6-yl]-2-fluorobenzoate is sourced from PubChem (CID 151124053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).