(12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C27H27ClF3N5O2S — CID 156520282

About (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

(12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156520282) has the molecular formula C27H27ClF3N5O2S and a molecular weight of 578.06 g/mol. Its IUPAC name is (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156520282
• Molecular Formula: C27H27ClF3N5O2S
• Molecular Weight: 578.06 g/mol
• Exact Mass: 577.15
• IUPAC Name: (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-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(-c5c(F)cc(F)cc5F)c(Cl)cc24)SC[C@H]3CCCN)[C@@H](C)C1
• InChI: InChI=1S/C27H27ClF3N5O2S/c1-3-21(37)34-7-8-35(14(2)12-34)26-17-11-18(28)22(23-19(30)9-15(29)10-20(23)31)25-24(17)36(27(38)33-26)16(13-39-25)5-4-6-32/h3,9-11,14,16H,1,4-8,12-13,32H2,2H3/t14-,16+/m0/s1
• InChIKey: ZHTQGHNHDDJKLM-GOEBONIOSA-N
• XLogP: 4.74
• TPSA: 84.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.06
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156520282) is (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-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 (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-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(-c5c(F)cc(F)cc5F)c(Cl)cc24)SC[C@H]3CCCN)[C@@H](C)C1.

What is the InChIKey of (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is ZHTQGHNHDDJKLM-GOEBONIOSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2S/c1-3-21(37)34-7-8-35(14(2)12-34)26-17-11-18(28)22(23-19(30)9-15(29)10-20(23)31)25-24(17)36(27(38)33-26)16(13-39-25)5-4-6-32/h3,9-11,14,16H,1,4-8,12-13,32H2,2H3/t14-,16+/m0/s1.

What are the key properties of (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

(12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-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 578.06 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-12-(3-aminopropyl)-7-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-8-(2,4,6-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 156520282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).