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

C28H32FN7O2 — CID 1149406

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

3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1149406) has the molecular formula C28H32FN7O2 and a molecular weight of 517.61 g/mol. Its IUPAC name is 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• PubChem CID: 1149406
• Molecular Formula: C28H32FN7O2
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
• SMILES: Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1
• InChI: InChI=1S/C28H32FN7O2/c1-18-14-19(2)23-16-24(28(37)30-25(23)15-18)26(27-31-32-33-36(27)17-22-4-3-13-38-22)35-11-9-34(10-12-35)21-7-5-20(29)6-8-21/h5-8,14-16,22,26H,3-4,9-13,17H2,1-2H3,(H,30,37)/t22-,26+/m0/s1
• InChIKey: WZSRDXJLTAQNQR-BKMJKUGQSA-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-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?

The IUPAC name of 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1149406) is 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

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

The canonical SMILES for 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2c1.

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

The InChIKey is WZSRDXJLTAQNQR-BKMJKUGQSA-N. The full InChI is InChI=1S/C28H32FN7O2/c1-18-14-19(2)23-16-24(28(37)30-25(23)15-18)26(27-31-32-33-36(27)17-22-4-3-13-38-22)35-11-9-34(10-12-35)21-7-5-20(29)6-8-21/h5-8,14-16,22,26H,3-4,9-13,17H2,1-2H3,(H,30,37)/t22-,26+/m0/s1.

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

3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-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-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1149406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).