3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one

C28H29FN6OS — CID 3199789

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

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3199789) has the molecular formula C28H29FN6OS and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 3199789
• Molecular Formula: C28H29FN6OS
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.21
• IUPAC Name: 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
• SMILES: CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O
• InChI: InChI=1S/C28H29FN6OS/c1-4-26(27-31-32-33-35(27)15-20-7-9-23(29)10-8-20)34(17-24-6-5-11-37-24)16-22-14-21-12-18(2)19(3)13-25(21)30-28(22)36/h5-14,26H,4,15-17H2,1-3H3,(H,30,36)
• InChIKey: RBWNAWJXCVXGPY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3199789) is 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is CCC(c1nnnn1Cc1ccc(F)cc1)N(Cc1cccs1)Cc1cc2cc(C)c(C)cc2[nH]c1=O.

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

The InChIKey is RBWNAWJXCVXGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6OS/c1-4-26(27-31-32-33-35(27)15-20-7-9-23(29)10-8-20)34(17-24-6-5-11-37-24)16-22-14-21-12-18(2)19(3)13-25(21)30-28(22)36/h5-14,26H,4,15-17H2,1-3H3,(H,30,36).

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

3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 516.65 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl-(thiophen-2-ylmethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).