6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride

C24H22ClFN4O3S — CID 45261042

About 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride

6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride (PubChem CID 45261042) has the molecular formula C24H22ClFN4O3S and a molecular weight of 500.98 g/mol. Its IUPAC name is 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride
• PubChem CID: 45261042
• Molecular Formula: C24H22ClFN4O3S
• Molecular Weight: 500.98 g/mol
• Exact Mass: 500.11
• IUPAC Name: 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride
• SMILES: CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(c2ccccc2)C5)CC1.Cl
• InChI: InChI=1S/C24H21FN4O3S.ClH/c1-26-7-9-27(10-8-26)20-17(25)11-16-19-21(20)28(14-5-3-2-4-6-14)12-15-13-33-23(29(15)19)18(22(16)30)24(31)32;/h2-6,11,13H,7-10,12H2,1H3,(H,31,32);1H
• InChIKey: QZLFWLLWXKCPGZ-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 68.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.98
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride?

The IUPAC name of 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride (CID 45261042) is 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride.

What is the SMILES notation for 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride?

The canonical SMILES for 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride is CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)c4scc5n4c3c2N(c2ccccc2)C5)CC1.Cl.

What is the InChIKey of 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride?

The InChIKey is QZLFWLLWXKCPGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O3S.ClH/c1-26-7-9-27(10-8-26)20-17(25)11-16-19-21(20)28(14-5-3-2-4-6-14)12-15-13-33-23(29(15)19)18(22(16)30)24(31)32;/h2-6,11,13H,7-10,12H2,1H3,(H,31,32);1H.

What are the key properties of 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride?

6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride has a molecular weight of 500.98 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-5-(4-methylpiperazin-1-yl)-9-oxo-3-phenyl-12-thia-3,14-diazatetracyclo[6.5.2.04,15.011,14]pentadeca-1(13),4(15),5,7,10-pentaene-10-carboxylic acid;hydrochloride is sourced from PubChem (CID 45261042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).