1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

C33H32FN3O6 — CID 68636414

About 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (PubChem CID 68636414) has the molecular formula C33H32FN3O6 and a molecular weight of 585.63 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• PubChem CID: 68636414
• Molecular Formula: C33H32FN3O6
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.23
• IUPAC Name: 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
• SMILES: COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccccc4)cc3F)ccnc2cc1OCCCC1(O)CC1
• InChI: InChI=1S/C33H32FN3O6/c1-41-28-19-23-25(20-29(28)42-17-5-11-32(40)12-13-32)36-16-10-26(23)43-27-9-8-22(18-24(27)34)37(21-6-3-2-4-7-21)31(39)33(14-15-33)30(35)38/h2-4,6-10,16,18-20,40H,5,11-15,17H2,1H3,(H2,35,38)
• InChIKey: ICAXCFWOXQRFLQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 124.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide (CID 68636414) is 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is COc1cc2c(Oc3ccc(N(C(=O)C4(C(N)=O)CC4)c4ccccc4)cc3F)ccnc2cc1OCCCC1(O)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

The InChIKey is ICAXCFWOXQRFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN3O6/c1-41-28-19-23-25(20-29(28)42-17-5-11-32(40)12-13-32)36-16-10-26(23)43-27-9-8-22(18-24(27)34)37(21-6-3-2-4-7-21)31(39)33(14-15-33)30(35)38/h2-4,6-10,16,18-20,40H,5,11-15,17H2,1H3,(H2,35,38).

What are the key properties of 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide has a molecular weight of 585.63 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 68636414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).