N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

C31H30FN3O5 — CID 45251568

About N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide

N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 45251568) has the molecular formula C31H30FN3O5 and a molecular weight of 543.60 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 45251568
• Molecular Formula: C31H30FN3O5
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide
• SMILES: COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1
• InChI: InChI=1S/C31H30FN3O5/c1-37-26-8-4-22-16-24(30(33-27(22)18-26)34-12-14-38-15-13-34)19-35(11-10-21-2-6-25(32)7-3-21)31(36)23-5-9-28-29(17-23)40-20-39-28/h2-9,16-18H,10-15,19-20H2,1H3
• InChIKey: CTDCVCWPTGMPBI-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 73.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide (CID 45251568) is N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is COc1ccc2cc(CN(CCc3ccc(F)cc3)C(=O)c3ccc4c(c3)OCO4)c(N3CCOCC3)nc2c1.

What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is CTDCVCWPTGMPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O5/c1-37-26-8-4-22-16-24(30(33-27(22)18-26)34-12-14-38-15-13-34)19-35(11-10-21-2-6-25(32)7-3-21)31(36)23-5-9-28-29(17-23)40-20-39-28/h2-9,16-18H,10-15,19-20H2,1H3.

What are the key properties of N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide?

N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 543.60 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)ethyl]-N-[(7-methoxy-2-morpholin-4-ylquinolin-3-yl)methyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 45251568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).