7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

C29H26FN7O3 — CID 3183690

About 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one

7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 3183690) has the molecular formula C29H26FN7O3 and a molecular weight of 539.57 g/mol. Its IUPAC name is 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 3183690
• Molecular Formula: C29H26FN7O3
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.21
• IUPAC Name: 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1)OCO3
• InChI: InChI=1S/C29H26FN7O3/c30-22-8-4-5-9-24(22)35-10-12-36(13-11-35)27(28-32-33-34-37(28)17-19-6-2-1-3-7-19)21-14-20-15-25-26(40-18-39-25)16-23(20)31-29(21)38/h1-9,14-16,27H,10-13,17-18H2,(H,31,38)
• InChIKey: DVFKBIOWVZINDO-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 101.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 3183690) is 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1C(c1nnnn1Cc1ccccc1)N1CCN(c2ccccc2F)CC1)OCO3.

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

The InChIKey is DVFKBIOWVZINDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O3/c30-22-8-4-5-9-24(22)35-10-12-36(13-11-35)27(28-32-33-34-37(28)17-19-6-2-1-3-7-19)21-14-20-15-25-26(40-18-39-25)16-23(20)31-29(21)38/h1-9,14-16,27H,10-13,17-18H2,(H,31,38).

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

7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 539.57 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1-benzyltetrazol-5-yl)-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 3183690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).