4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid

C28H22FN3O6 — CID 139350172

IUPAC4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)O
InChIInChI=1S/C28H22FN3O6/c1-37-24-15-22-20(14-21(24)25(33)34)23(10-13-30-22)38-19-8-6-18(7-9-19)32-27(36)28(11-12-28)26(35)31-17-4-2-16(29)3-5-17/h2-10,13-15H,11-12H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyKDSURWWNWSNQLU-UHFFFAOYSA-N
MW515.50 g/mol
LogP5.23
Rot. Bonds8

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

4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid (PubChem CID 139350172) has the molecular formula C28H22FN3O6 and a molecular weight of 515.50 g/mol. Its IUPAC name is 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid
PubChem CID139350172
Molecular FormulaC28H22FN3O6
Molecular Weight515.50 g/mol
Exact Mass515.15
IUPAC Name4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid
SMILESCOc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)O
InChIInChI=1S/C28H22FN3O6/c1-37-24-15-22-20(14-21(24)25(33)34)23(10-13-30-22)38-19-8-6-18(7-9-19)32-27(36)28(11-12-28)26(35)31-17-4-2-16(29)3-5-17/h2-10,13-15H,11-12H2,1H3,(H,31,35)(H,32,36)(H,33,34)
InChIKeyKDSURWWNWSNQLU-UHFFFAOYSA-N
XLogP5.23
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.50
LogP ≤ 55.23
H-Bond Donors ≤ 53
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 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The IUPAC name of 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid (CID 139350172) is 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid.
What is the SMILES notation for 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The canonical SMILES for 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid is COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1C(=O)O.
What is the InChIKey of 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
The InChIKey is KDSURWWNWSNQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6/c1-37-24-15-22-20(14-21(24)25(33)34)23(10-13-30-22)38-19-8-6-18(7-9-19)32-27(36)28(11-12-28)26(35)31-17-4-2-16(29)3-5-17/h2-10,13-15H,11-12H2,1H3,(H,31,35)(H,32,36)(H,33,34).
What are the key properties of 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid?
4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid has a molecular weight of 515.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-7-methoxyquinoline-6-carboxylic acid is sourced from PubChem (CID 139350172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).