1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C33H29F2N3O7 — CID 139408490

About 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139408490) has the molecular formula C33H29F2N3O7 and a molecular weight of 617.61 g/mol. Its IUPAC name is 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• PubChem CID: 139408490
• Molecular Formula: C33H29F2N3O7
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.20
• IUPAC Name: 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
• SMILES: O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OC5CCOCC5)c5c(c34)OCCO5)c(F)c2)CC1
• InChI: InChI=1S/C33H29F2N3O7/c34-19-1-3-20(4-2-19)37-31(39)33(10-11-33)32(40)38-21-5-6-25(23(35)17-21)45-26-7-12-36-24-18-27(44-22-8-13-41-14-9-22)29-30(28(24)26)43-16-15-42-29/h1-7,12,17-18,22H,8-11,13-16H2,(H,37,39)(H,38,40)
• InChIKey: NFIRXSOQXZDTEL-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 117.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	5.99
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 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139408490) is 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc4cc(OC5CCOCC5)c5c(c34)OCCO5)c(F)c2)CC1.

What is the InChIKey of 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

The InChIKey is NFIRXSOQXZDTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F2N3O7/c34-19-1-3-20(4-2-19)37-31(39)33(10-11-33)32(40)38-21-5-6-25(23(35)17-21)45-26-7-12-36-24-18-27(44-22-8-13-41-14-9-22)29-30(28(24)26)43-16-15-42-29/h1-7,12,17-18,22H,8-11,13-16H2,(H,37,39)(H,38,40).

What are the key properties of 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?

1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 617.61 g/mol, XLogP of 5.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[3-fluoro-4-[[5-(oxan-4-yloxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl]oxy]phenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139408490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).