8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

C31H31FN6O3 — CID 3199636

About 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one

8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (PubChem CID 3199636) has the molecular formula C31H31FN6O3 and a molecular weight of 554.63 g/mol. Its IUPAC name is 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

Molecular Properties

• Compound Name: 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• PubChem CID: 3199636
• Molecular Formula: C31H31FN6O3
• Molecular Weight: 554.63 g/mol
• Exact Mass: 554.24
• IUPAC Name: 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
• SMILES: CCC(c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3
• InChI: InChI=1S/C31H31FN6O3/c1-2-27(30-34-35-36-38(30)13-12-21-6-4-3-5-7-21)37(19-22-8-10-25(32)11-9-22)20-24-16-23-17-28-29(41-15-14-40-28)18-26(23)33-31(24)39/h3-11,16-18,27H,2,12-15,19-20H2,1H3,(H,33,39)
• InChIKey: QBGZYZOZILQKHQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.63
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The IUPAC name of 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one (CID 3199636) is 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one.

What is the SMILES notation for 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The canonical SMILES for 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is CCC(c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCCO3.

What is the InChIKey of 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

The InChIKey is QBGZYZOZILQKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN6O3/c1-2-27(30-34-35-36-38(30)13-12-21-6-4-3-5-7-21)37(19-22-8-10-25(32)11-9-22)20-24-16-23-17-28-29(41-15-14-40-28)18-26(23)33-31(24)39/h3-11,16-18,27H,2,12-15,19-20H2,1H3,(H,33,39).

What are the key properties of 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one?

8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one has a molecular weight of 554.63 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[(4-fluorophenyl)methyl-[1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one is sourced from PubChem (CID 3199636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).