6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one

C26H29FN6O2 — CID 1160272

About 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one

6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (PubChem CID 1160272) has the molecular formula C26H29FN6O2 and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
• PubChem CID: 1160272
• Molecular Formula: C26H29FN6O2
• Molecular Weight: 476.56 g/mol
• Exact Mass: 476.23
• IUPAC Name: 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
• SMILES: CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1
• InChI: InChI=1S/C26H29FN6O2/c1-3-35-21-8-9-23-19(14-21)15-22(26(34)28-23)24(32-12-10-17(2)11-13-32)25-29-30-31-33(25)16-18-4-6-20(27)7-5-18/h4-9,14-15,17,24H,3,10-13,16H2,1-2H3,(H,28,34)/t24-/m0/s1
• InChIKey: AHSDTAMQBQWWME-DEOSSOPVSA-N
• XLogP: 3.92
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.56
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?

The IUPAC name of 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one (CID 1160272) is 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one.

What is the SMILES notation for 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?

The canonical SMILES for 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1.

What is the InChIKey of 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?

The InChIKey is AHSDTAMQBQWWME-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H29FN6O2/c1-3-35-21-8-9-23-19(14-21)15-22(26(34)28-23)24(32-12-10-17(2)11-13-32)25-29-30-31-33(25)16-18-4-6-20(27)7-5-18/h4-9,14-15,17,24H,3,10-13,16H2,1-2H3,(H,28,34)/t24-/m0/s1.

What are the key properties of 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one?

6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one has a molecular weight of 476.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethoxy-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one is sourced from PubChem (CID 1160272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).