7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C31H31FN6O4 — CID 3204536

About 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3204536) has the molecular formula C31H31FN6O4 and a molecular weight of 570.63 g/mol. Its IUPAC name is 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3204536
• Molecular Formula: C31H31FN6O4
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.24
• IUPAC Name: 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C31H31FN6O4/c1-3-6-26(30-34-35-36-38(30)16-20-9-11-24(32)12-10-20)37(17-21-7-4-5-8-27(21)40-2)18-23-13-22-14-28-29(42-19-41-28)15-25(22)33-31(23)39/h4-5,7-15,26H,3,6,16-19H2,1-2H3,(H,33,39)
• InChIKey: KCGJPWASBJWMNR-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 107.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The IUPAC name of 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3204536) is 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

What is the SMILES notation for 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The canonical SMILES for 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1ccccc1OC)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

What is the InChIKey of 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

The InChIKey is KCGJPWASBJWMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O4/c1-3-6-26(30-34-35-36-38(30)16-20-9-11-24(32)12-10-20)37(17-21-7-4-5-8-27(21)40-2)18-23-13-22-14-28-29(42-19-41-28)15-25(22)33-31(23)39/h4-5,7-15,26H,3,6,16-19H2,1-2H3,(H,33,39).

What are the key properties of 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one?

7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 570.63 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl-[(2-methoxyphenyl)methyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3204536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).