methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate

C29H24FN3O6 — CID 139350285

IUPACmethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H24FN3O6/c1-37-25-16-21-23(15-22(25)26(34)38-2)31-14-11-24(21)39-20-9-7-19(8-10-20)33-28(36)29(12-13-29)27(35)32-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyRHQYABWGRUIDSD-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.32
Rot. Bonds8

About methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate

methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate (PubChem CID 139350285) has the molecular formula C29H24FN3O6 and a molecular weight of 529.52 g/mol. Its IUPAC name is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate
PubChem CID139350285
Molecular FormulaC29H24FN3O6
Molecular Weight529.52 g/mol
Exact Mass529.16
IUPAC Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC
InChIInChI=1S/C29H24FN3O6/c1-37-25-16-21-23(15-22(25)26(34)38-2)31-14-11-24(21)39-20-9-7-19(8-10-20)33-28(36)29(12-13-29)27(35)32-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyRHQYABWGRUIDSD-UHFFFAOYSA-N
XLogP5.32
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate?
The IUPAC name of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate (CID 139350285) is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC.
What is the InChIKey of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate?
The InChIKey is RHQYABWGRUIDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O6/c1-37-25-16-21-23(15-22(25)26(34)38-2)31-14-11-24(21)39-20-9-7-19(8-10-20)33-28(36)29(12-13-29)27(35)32-18-5-3-17(30)4-6-18/h3-11,14-16H,12-13H2,1-2H3,(H,32,35)(H,33,36).
What are the key properties of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate?
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate has a molecular weight of 529.52 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinoline-7-carboxylate is sourced from PubChem (CID 139350285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).