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

C29H24FN3O5 — CID 139350429

IUPACmethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C
InChIInChI=1S/C29H24FN3O5/c1-17-15-23-24(16-22(17)26(34)37-2)31-14-11-25(23)38-21-9-7-20(8-10-21)33-28(36)29(12-13-29)27(35)32-19-5-3-18(30)4-6-19/h3-11,14-16H,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyWYDOAXAFJBYWBU-UHFFFAOYSA-N
MW513.53 g/mol
LogP5.62
Rot. Bonds7

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

methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate (PubChem CID 139350429) has the molecular formula C29H24FN3O5 and a molecular weight of 513.53 g/mol. Its IUPAC name is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate
PubChem CID139350429
Molecular FormulaC29H24FN3O5
Molecular Weight513.53 g/mol
Exact Mass513.17
IUPAC Namemethyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate
SMILESCOC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C
InChIInChI=1S/C29H24FN3O5/c1-17-15-23-24(16-22(17)26(34)37-2)31-14-11-25(23)38-21-9-7-20(8-10-21)33-28(36)29(12-13-29)27(35)32-19-5-3-18(30)4-6-19/h3-11,14-16H,12-13H2,1-2H3,(H,32,35)(H,33,36)
InChIKeyWYDOAXAFJBYWBU-UHFFFAOYSA-N
XLogP5.62
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.53
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methylquinoline-7-carboxylate?
The IUPAC name of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate (CID 139350429) is methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate.
What is the SMILES notation for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate?
The canonical SMILES for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate is COC(=O)c1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C.
What is the InChIKey of methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate?
The InChIKey is WYDOAXAFJBYWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O5/c1-17-15-23-24(16-22(17)26(34)37-2)31-14-11-25(23)38-21-9-7-20(8-10-21)33-28(36)29(12-13-29)27(35)32-19-5-3-18(30)4-6-19/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-methylquinoline-7-carboxylate?
methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate has a molecular weight of 513.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methylquinoline-7-carboxylate is sourced from PubChem (CID 139350429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).