3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

C28H32FN7O4 — CID 1160728

About 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160728) has the molecular formula C28H32FN7O4 and a molecular weight of 549.61 g/mol. Its IUPAC name is 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-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]-6,7-dimethoxy-1H-quinolin-2-one
• PubChem CID: 1160728
• Molecular Formula: C28H32FN7O4
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.25
• IUPAC Name: 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
• SMILES: COc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC
• InChI: InChI=1S/C28H32FN7O4/c1-38-24-15-18-14-22(28(37)30-23(18)16-25(24)39-2)26(27-31-32-33-36(27)17-21-4-3-13-40-21)35-11-9-34(10-12-35)20-7-5-19(29)6-8-20/h5-8,14-16,21,26H,3-4,9-13,17H2,1-2H3,(H,30,37)/t21-,26+/m0/s1
• InChIKey: YEZZQRUCGNYSBP-HFZDXXHNSA-N
• XLogP: 2.76
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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]-6,7-dimethoxy-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]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160728) is 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-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]-6,7-dimethoxy-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]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)N3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]c2cc1OC.

What is the InChIKey of 3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one?

The InChIKey is YEZZQRUCGNYSBP-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H32FN7O4/c1-38-24-15-18-14-22(28(37)30-23(18)16-25(24)39-2)26(27-31-32-33-36(27)17-21-4-3-13-40-21)35-11-9-34(10-12-35)20-7-5-19(29)6-8-20/h5-8,14-16,21,26H,3-4,9-13,17H2,1-2H3,(H,30,37)/t21-,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]-6,7-dimethoxy-1H-quinolin-2-one?

3-[(R)-[4-(4-fluorophenyl)piperazin-1-yl]-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 549.61 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 10 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]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).