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

C29H28FN7O3 — CID 1158947

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

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1158947) has the molecular formula C29H28FN7O3 and a molecular weight of 541.59 g/mol. Its IUPAC name is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1158947
• Molecular Formula: C29H28FN7O3
• Molecular Weight: 541.59 g/mol
• Exact Mass: 541.22
• IUPAC Name: 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc12
• InChI: InChI=1S/C29H28FN7O3/c1-18-5-6-19(2)25-22(18)16-23(28(38)31-25)26(27-32-33-34-37(27)17-20-7-9-21(30)10-8-20)35-11-13-36(14-12-35)29(39)24-4-3-15-40-24/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,31,38)/t26-/m0/s1
• InChIKey: WBWDHLWBNOTQIQ-SANMLTNESA-N
• XLogP: 3.46
• TPSA: 113.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.59
LogP ≤ 5	3.46
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-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1158947) is 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c([C@@H](c3nnnn3Cc3ccc(F)cc3)N3CCN(C(=O)c4ccco4)CC3)cc12.

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

The InChIKey is WBWDHLWBNOTQIQ-SANMLTNESA-N. The full InChI is InChI=1S/C29H28FN7O3/c1-18-5-6-19(2)25-22(18)16-23(28(38)31-25)26(27-32-33-34-37(27)17-20-7-9-21(30)10-8-20)35-11-13-36(14-12-35)29(39)24-4-3-15-40-24/h3-10,15-16,26H,11-14,17H2,1-2H3,(H,31,38)/t26-/m0/s1.

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

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 541.59 g/mol, XLogP of 3.46, 6 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-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1158947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).