N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide

C34H31F2N3O5 — CID 139963749

About N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide

N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide (PubChem CID 139963749) has the molecular formula C34H31F2N3O5 and a molecular weight of 599.63 g/mol. Its IUPAC name is N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide
• PubChem CID: 139963749
• Molecular Formula: C34H31F2N3O5
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.22
• IUPAC Name: N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide
• SMILES: CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCc3cccnc3)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1
• InChI: InChI=1S/C34H31F2N3O5/c1-4-38(25-14-23(35)13-24(36)15-25)34(41)31-21-39(32-19-27(42-2)9-10-30(32)33(31)40)26-16-28(43-3)18-29(17-26)44-12-6-8-22-7-5-11-37-20-22/h5,7,9-11,13-21H,4,6,8,12H2,1-3H3
• InChIKey: KESSBQKGHNSYMG-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide?

The IUPAC name of N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide (CID 139963749) is N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide.

What is the SMILES notation for N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide?

The canonical SMILES for N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide is CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCc3cccnc3)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1.

What is the InChIKey of N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide?

The InChIKey is KESSBQKGHNSYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N3O5/c1-4-38(25-14-23(35)13-24(36)15-25)34(41)31-21-39(32-19-27(42-2)9-10-30(32)33(31)40)26-16-28(43-3)18-29(17-26)44-12-6-8-22-7-5-11-37-20-22/h5,7,9-11,13-21H,4,6,8,12H2,1-3H3.

What are the key properties of N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide?

N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 599.63 g/mol, XLogP of 6.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-difluorophenyl)-N-ethyl-7-methoxy-1-[3-methoxy-5-(3-pyridin-3-ylpropoxy)phenyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 139963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).