3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

C28H28FN7O2 — CID 1470960

About 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1470960) has the molecular formula C28H28FN7O2 and a molecular weight of 513.58 g/mol. Its IUPAC name is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1470960
• Molecular Formula: C28H28FN7O2
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.23
• IUPAC Name: 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc12
• InChI: InChI=1S/C28H28FN7O2/c1-18-5-6-19(2)25-23(18)16-24(28(37)30-25)26(27-31-32-33-36(27)17-22-4-3-15-38-22)35-13-11-34(12-14-35)21-9-7-20(29)8-10-21/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,30,37)/t26-/m0/s1
• InChIKey: NUJKTTIKIJAWNC-SANMLTNESA-N
• XLogP: 3.82
• TPSA: 96.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.58
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1470960) is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccco3)N3CCN(c4ccc(F)cc4)CC3)cc12.

What is the InChIKey of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The InChIKey is NUJKTTIKIJAWNC-SANMLTNESA-N. The full InChI is InChI=1S/C28H28FN7O2/c1-18-5-6-19(2)25-23(18)16-24(28(37)30-25)26(27-31-32-33-36(27)17-22-4-3-15-38-22)35-13-11-34(12-14-35)21-9-7-20(29)8-10-21/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,30,37)/t26-/m0/s1.

What are the key properties of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 513.58 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1470960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).