(12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C28H27ClF4N4O4S — CID 164541317

About (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 164541317) has the molecular formula C28H27ClF4N4O4S and a molecular weight of 627.06 g/mol. Its IUPAC name is (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 164541317
• Molecular Formula: C28H27ClF4N4O4S
• Molecular Weight: 627.06 g/mol
• Exact Mass: 626.14
• IUPAC Name: (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SC[C@@H](OCCOC)C3)CC1
• InChI: InChI=1S/C28H27ClF4N4O4S/c1-3-22(38)35-6-8-36(9-7-35)26-18-13-19(28(31,32)33)23(16-4-5-21(30)20(29)12-16)25-24(18)37(27(39)34-26)14-17(15-42-25)41-11-10-40-2/h3-5,12-13,17H,1,6-11,14-15H2,2H3/t17-/m0/s1
• InChIKey: KQLCWWNVJGPRQL-KRWDZBQOSA-N
• XLogP: 4.85
• TPSA: 76.90 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.06
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 164541317) is (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SC[C@@H](OCCOC)C3)CC1.

What is the InChIKey of (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is KQLCWWNVJGPRQL-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H27ClF4N4O4S/c1-3-22(38)35-6-8-36(9-7-35)26-18-13-19(28(31,32)33)23(16-4-5-21(30)20(29)12-16)25-24(18)37(27(39)34-26)14-17(15-42-25)41-11-10-40-2/h3-5,12-13,17H,1,6-11,14-15H2,2H3/t17-/m0/s1.

What are the key properties of (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 627.06 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (12S)-8-(3-chloro-4-fluorophenyl)-12-(2-methoxyethoxy)-4-(4-prop-2-enoylpiperazin-1-yl)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 164541317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).