(12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C31H34ClF3N6O2S — CID 164541325

About (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 164541325) has the molecular formula C31H34ClF3N6O2S and a molecular weight of 647.17 g/mol. Its IUPAC name is (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 164541325
• Molecular Formula: C31H34ClF3N6O2S
• Molecular Weight: 647.17 g/mol
• Exact Mass: 646.21
• IUPAC Name: (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(F)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2CCN(CC)CC2)[C@@H](C)C1
• InChI: InChI=1S/C31H34ClF3N6O2S/c1-4-26(42)39-10-11-40(18(3)15-39)30-21-12-22(32)27(20-13-24(34)25(35)14-23(20)33)29-28(21)41(31(43)36-30)19(17-44-29)16-38-8-6-37(5-2)7-9-38/h4,12-14,18-19H,1,5-11,15-17H2,2-3H3/t18-,19-/m0/s1
• InChIKey: YSUXKRNDODZXHY-OALUTQOASA-N
• XLogP: 4.64
• TPSA: 64.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.17
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 164541325) is (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

What is the SMILES notation for (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(F)c(F)cc5F)c(Cl)cc24)SC[C@@H]3CN2CCN(CC)CC2)[C@@H](C)C1.

What is the InChIKey of (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is YSUXKRNDODZXHY-OALUTQOASA-N. The full InChI is InChI=1S/C31H34ClF3N6O2S/c1-4-26(42)39-10-11-40(18(3)15-39)30-21-12-22(32)27(20-13-24(34)25(35)14-23(20)33)29-28(21)41(31(43)36-30)19(17-44-29)16-38-8-6-37(5-2)7-9-38/h4,12-14,18-19H,1,5-11,15-17H2,2-3H3/t18-,19-/m0/s1.

What are the key properties of (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 647.17 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-7-chloro-12-[(4-ethylpiperazin-1-yl)methyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,5-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 164541325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).