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

C28H26FN7O4 — CID 92764410

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

7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 92764410) has the molecular formula C28H26FN7O4 and a molecular weight of 543.56 g/mol. Its IUPAC name is 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 92764410
• Molecular Formula: C28H26FN7O4
• Molecular Weight: 543.56 g/mol
• Exact Mass: 543.20
• IUPAC Name: 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccco2)CC1)OCO3
• InChI: InChI=1S/C28H26FN7O4/c29-20-5-3-18(4-6-20)15-36-27(31-32-33-36)26(35-9-7-34(8-10-35)16-21-2-1-11-38-21)22-12-19-13-24-25(40-17-39-24)14-23(19)30-28(22)37/h1-6,11-14,26H,7-10,15-17H2,(H,30,37)/t26-/m0/s1
• InChIKey: JZGUQTROFLJANO-SANMLTNESA-N
• XLogP: 2.93
• TPSA: 114.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.56
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 92764410) is 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CCN(Cc2ccco2)CC1)OCO3.

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

The InChIKey is JZGUQTROFLJANO-SANMLTNESA-N. The full InChI is InChI=1S/C28H26FN7O4/c29-20-5-3-18(4-6-20)15-36-27(31-32-33-36)26(35-9-7-34(8-10-35)16-21-2-1-11-38-21)22-12-19-13-24-25(40-17-39-24)14-23(19)30-28(22)37/h1-6,11-14,26H,7-10,15-17H2,(H,30,37)/t26-/m0/s1.

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

7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 543.56 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 92764410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).