tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate

C38H40F2N4O7 — CID 90315211

About tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 90315211) has the molecular formula C38H40F2N4O7 and a molecular weight of 702.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 90315211
• Molecular Formula: C38H40F2N4O7
• Molecular Weight: 702.76 g/mol
• Exact Mass: 702.29
• IUPAC Name: tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C38H40F2N4O7/c1-37(2,3)51-36(47)44-17-12-23(13-18-44)22-49-33-21-29-27(20-32(33)48-4)30(11-16-41-29)50-31-10-9-26(19-28(31)40)43-35(46)38(14-15-38)34(45)42-25-7-5-24(39)6-8-25/h5-11,16,19-21,23H,12-15,17-18,22H2,1-4H3,(H,42,45)(H,43,46)
• InChIKey: JHQCDMQBQMLYBF-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 128.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.76
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 90315211) is tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate is COc1cc2c(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3F)ccnc2cc1OCC1CCN(C(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is JHQCDMQBQMLYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F2N4O7/c1-37(2,3)51-36(47)44-17-12-23(13-18-44)22-49-33-21-29-27(20-32(33)48-4)30(11-16-41-29)50-31-10-9-26(19-28(31)40)43-35(46)38(14-15-38)34(45)42-25-7-5-24(39)6-8-25/h5-11,16,19-21,23H,12-15,17-18,22H2,1-4H3,(H,42,45)(H,43,46).

What are the key properties of tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate?

tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 702.76 g/mol, XLogP of 7.70, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[4-[2-fluoro-4-[[1-[(4-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]phenoxy]-6-methoxyquinolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90315211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).