3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

C28H32FN7O2 — CID 1145407

About 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (PubChem CID 1145407) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• PubChem CID: 1145407
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one
• SMILES: Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C
• InChI: InChI=1S/C28H32FN7O2/c1-18-5-6-20-16-24(28(37)30-25(20)19(18)2)26(27-31-32-33-36(27)17-23-4-3-15-38-23)35-13-11-34(12-14-35)22-9-7-21(29)8-10-22/h5-10,16,23,26H,3-4,11-15,17H2,1-2H3,(H,30,37)/t23-,26+/m1/s1
• InChIKey: DTABFTFGBITGHU-BVAGGSTKSA-N
• XLogP: 3.36
• TPSA: 92.17 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	517.61
LogP ≤ 5	3.36
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-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one (CID 1145407) is 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one.

What is the SMILES notation for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The canonical SMILES for 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1C.

What is the InChIKey of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

The InChIKey is DTABFTFGBITGHU-BVAGGSTKSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-18-5-6-20-16-24(28(37)30-25(20)19(18)2)26(27-31-32-33-36(27)17-23-4-3-15-38-23)35-13-11-34(12-14-35)22-9-7-21(29)8-10-22/h5-10,16,23,26H,3-4,11-15,17H2,1-2H3,(H,30,37)/t23-,26+/m1/s1.

What are the key properties of 3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one?

3-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one has a molecular weight of 517.61 g/mol, XLogP of 3.36, 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-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1145407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).