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

C30H29FN6O3 — CID 98103970

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

7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 98103970) has the molecular formula C30H29FN6O3 and a molecular weight of 540.60 g/mol. Its IUPAC name is 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 98103970
• Molecular Formula: C30H29FN6O3
• Molecular Weight: 540.60 g/mol
• Exact Mass: 540.23
• IUPAC Name: 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C30H29FN6O3/c1-2-26(29-33-34-35-37(29)13-12-20-6-4-3-5-7-20)36(17-21-8-10-24(31)11-9-21)18-23-14-22-15-27-28(40-19-39-27)16-25(22)32-30(23)38/h3-11,14-16,26H,2,12-13,17-19H2,1H3,(H,32,38)/t26-/m1/s1
• InChIKey: MANFEUKITLQSSW-AREMUKBSSA-N
• XLogP: 4.78
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 98103970) is 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CC[C@H](c1nnnn1CCc1ccccc1)N(Cc1ccc(F)cc1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is MANFEUKITLQSSW-AREMUKBSSA-N. The full InChI is InChI=1S/C30H29FN6O3/c1-2-26(29-33-34-35-37(29)13-12-20-6-4-3-5-7-20)36(17-21-8-10-24(31)11-9-21)18-23-14-22-15-27-28(40-19-39-27)16-25(22)32-30(23)38/h3-11,14-16,26H,2,12-13,17-19H2,1H3,(H,32,38)/t26-/m1/s1.

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

7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 540.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(4-fluorophenyl)methyl-[(1R)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 98103970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).