3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

C29H27F2N7O2 — CID 1160024

About 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1160024) has the molecular formula C29H27F2N7O2 and a molecular weight of 543.58 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1160024
• Molecular Formula: C29H27F2N7O2
• Molecular Weight: 543.58 g/mol
• Exact Mass: 543.22
• IUPAC Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C29H27F2N7O2/c1-40-22-11-8-20-16-23(29(39)32-25(20)17-22)27(28-33-34-35-38(28)18-19-6-9-21(30)10-7-19)37-14-12-36(13-15-37)26-5-3-2-4-24(26)31/h2-11,16-17,27H,12-15,18H2,1H3,(H,32,39)/t27-/m0/s1
• InChIKey: RONJSAIECAMGIH-MHZLTWQESA-N
• XLogP: 3.76
• TPSA: 92.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1160024) is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(c4ccccc4F)CC3)c(=O)[nH]c2c1.

What is the InChIKey of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

The InChIKey is RONJSAIECAMGIH-MHZLTWQESA-N. The full InChI is InChI=1S/C29H27F2N7O2/c1-40-22-11-8-20-16-23(29(39)32-25(20)17-22)27(28-33-34-35-38(28)18-19-6-9-21(30)10-7-19)37-14-12-36(13-15-37)26-5-3-2-4-24(26)31/h2-11,16-17,27H,12-15,18H2,1H3,(H,32,39)/t27-/m0/s1.

What are the key properties of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 543.58 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).