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

C28H27ClF4N4O3S — CID 167115608

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

8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 167115608) has the molecular formula C28H27ClF4N4O3S and a molecular weight of 611.06 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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: 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 167115608
• Molecular Formula: C28H27ClF4N4O3S
• Molecular Weight: 611.06 g/mol
• Exact Mass: 610.14
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OC)C3)CC1C
• InChI: InChI=1S/C28H27ClF4N4O3S/c1-5-22(38)37-14(2)10-35(11-15(37)3)26-18-9-19(28(31,32)33)23(16-6-7-21(30)20(29)8-16)25-24(18)36(27(39)34-26)12-17(40-4)13-41-25/h5-9,14-15,17H,1,10-13H2,2-4H3
• InChIKey: ORSXIKBPNJKWKT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.06
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
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 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 167115608) is 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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)N1C(C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(OC)C3)CC1C.

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

The InChIKey is ORSXIKBPNJKWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF4N4O3S/c1-5-22(38)37-14(2)10-35(11-15(37)3)26-18-9-19(28(31,32)33)23(16-6-7-21(30)20(29)8-16)25-24(18)36(27(39)34-26)12-17(40-4)13-41-25/h5-9,14-15,17H,1,10-13H2,2-4H3.

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

8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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 611.06 g/mol, XLogP of 5.61, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-4-(3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-12-methoxy-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 167115608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).