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

C25H27FN6O — CID 1157034

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

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 1157034) has the molecular formula C25H27FN6O and a molecular weight of 446.53 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• PubChem CID: 1157034
• Molecular Formula: C25H27FN6O
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.22
• IUPAC Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
• SMILES: Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1
• InChI: InChI=1S/C25H27FN6O/c1-16-9-11-31(12-10-16)23(21-14-19-13-17(2)3-8-22(19)27-25(21)33)24-28-29-30-32(24)15-18-4-6-20(26)7-5-18/h3-8,13-14,16,23H,9-12,15H2,1-2H3,(H,27,33)/t23-/m0/s1
• InChIKey: CMQRRZJWTOQITM-QHCPKHFHSA-N
• XLogP: 3.83
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 1157034) is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCC(C)CC3)cc2c1.

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

The InChIKey is CMQRRZJWTOQITM-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H27FN6O/c1-16-9-11-31(12-10-16)23(21-14-19-13-17(2)3-8-22(19)27-25(21)33)24-28-29-30-32(24)15-18-4-6-20(26)7-5-18/h3-8,13-14,16,23H,9-12,15H2,1-2H3,(H,27,33)/t23-/m0/s1.

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

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 446.53 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1157034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).