N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide

C38H33F2N5O5 — CID 118705810

About N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide (PubChem CID 118705810) has the molecular formula C38H33F2N5O5 and a molecular weight of 677.71 g/mol. Its IUPAC name is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide
• PubChem CID: 118705810
• Molecular Formula: C38H33F2N5O5
• Molecular Weight: 677.71 g/mol
• Exact Mass: 677.24
• IUPAC Name: N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide
• SMILES: COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1
• InChI: InChI=1S/C38H33F2N5O5/c1-48-34-22-29-31(23-35(34)49-19-7-18-44-16-4-5-17-44)41-15-14-32(29)50-33-13-12-25(21-30(33)40)42-37(46)36-27-10-2-3-11-28(27)38(47)45(43-36)26-9-6-8-24(39)20-26/h2-3,6,8-15,20-23H,4-5,7,16-19H2,1H3,(H,42,46)
• InChIKey: UJWCNUHITLVMJO-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.71
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide?

The IUPAC name of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide (CID 118705810) is N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide is COc1cc2c(Oc3ccc(NC(=O)c4nn(-c5cccc(F)c5)c(=O)c5ccccc45)cc3F)ccnc2cc1OCCCN1CCCC1.

What is the InChIKey of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide?

The InChIKey is UJWCNUHITLVMJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F2N5O5/c1-48-34-22-29-31(23-35(34)49-19-7-18-44-16-4-5-17-44)41-15-14-32(29)50-33-13-12-25(21-30(33)40)42-37(46)36-27-10-2-3-11-28(27)38(47)45(43-36)26-9-6-8-24(39)20-26/h2-3,6,8-15,20-23H,4-5,7,16-19H2,1H3,(H,42,46).

What are the key properties of N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide?

N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide has a molecular weight of 677.71 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-3-(3-fluorophenyl)-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 118705810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).