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

C28H27FN6O2 — CID 1159839

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

3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1159839) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• PubChem CID: 1159839
• Molecular Formula: C28H27FN6O2
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.22
• IUPAC Name: 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
• SMILES: CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1
• InChI: InChI=1S/C28H27FN6O2/c1-3-34(17-19-7-5-4-6-8-19)26(24-15-21-11-14-23(37-2)16-25(21)30-28(24)36)27-31-32-33-35(27)18-20-9-12-22(29)13-10-20/h4-16,26H,3,17-18H2,1-2H3,(H,30,36)/t26-/m0/s1
• InChIKey: WBRCJMDDLGYERM-SANMLTNESA-N
• XLogP: 4.32
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 1159839) is 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)c1nnnn1Cc1ccc(F)cc1.

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

The InChIKey is WBRCJMDDLGYERM-SANMLTNESA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-3-34(17-19-7-5-4-6-8-19)26(24-15-21-11-14-23(37-2)16-25(21)30-28(24)36)27-31-32-33-35(27)18-20-9-12-22(29)13-10-20/h4-16,26H,3,17-18H2,1-2H3,(H,30,36)/t26-/m0/s1.

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

3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 498.56 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[benzyl(ethyl)amino]-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1159839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).