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

C28H27FN6O3S — CID 1438839

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

7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (PubChem CID 1438839) has the molecular formula C28H27FN6O3S and a molecular weight of 546.63 g/mol. Its IUPAC name is 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

Molecular Properties

• Compound Name: 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• PubChem CID: 1438839
• Molecular Formula: C28H27FN6O3S
• Molecular Weight: 546.63 g/mol
• Exact Mass: 546.18
• IUPAC Name: 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• SMILES: CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3
• InChI: InChI=1S/C28H27FN6O3S/c1-2-4-24(27-31-32-33-35(27)14-18-6-8-21(29)9-7-18)34(16-22-5-3-10-39-22)15-20-11-19-12-25-26(38-17-37-25)13-23(19)30-28(20)36/h3,5-13,24H,2,4,14-17H2,1H3,(H,30,36)/t24-/m1/s1
• InChIKey: WGMSNZSTIOURQY-XMMPIXPASA-N
• XLogP: 5.04
• TPSA: 98.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.63
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one (CID 1438839) is 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one.

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

The canonical SMILES for 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is CCC[C@H](c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc3c(cc2[nH]c1=O)OCO3.

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

The InChIKey is WGMSNZSTIOURQY-XMMPIXPASA-N. The full InChI is InChI=1S/C28H27FN6O3S/c1-2-4-24(27-31-32-33-35(27)14-18-6-8-21(29)9-7-18)34(16-22-5-3-10-39-22)15-20-11-19-12-25-26(38-17-37-25)13-23(19)30-28(20)36/h3,5-13,24H,2,4,14-17H2,1H3,(H,30,36)/t24-/m1/s1.

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

7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one has a molecular weight of 546.63 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]butyl]-(thiophen-2-ylmethyl)amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one is sourced from PubChem (CID 1438839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).