8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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

C29H30ClF4N5O3S — CID 156520517

About 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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

8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 156520517) has the molecular formula C29H30ClF4N5O3S and a molecular weight of 640.10 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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: 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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: 156520517
• Molecular Formula: C29H30ClF4N5O3S
• Molecular Weight: 640.10 g/mol
• Exact Mass: 639.17
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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)SCC(OCCN(C)C)C3)CC1
• InChI: InChI=1S/C29H30ClF4N5O3S/c1-4-23(40)37-7-9-38(10-8-37)27-19-14-20(29(32,33)34)24(17-5-6-22(31)21(30)13-17)26-25(19)39(28(41)35-27)15-18(16-43-26)42-12-11-36(2)3/h4-6,13-14,18H,1,7-12,15-16H2,2-3H3
• InChIKey: BQMUIHNVPOPCEW-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.10
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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)-12-[2-(dimethylamino)ethoxy]-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 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 156520517) is 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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)SCC(OCCN(C)C)C3)CC1.

What is the InChIKey of 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 BQMUIHNVPOPCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF4N5O3S/c1-4-23(40)37-7-9-38(10-8-37)27-19-14-20(29(32,33)34)24(17-5-6-22(31)21(30)13-17)26-25(19)39(28(41)35-27)15-18(16-43-26)42-12-11-36(2)3/h4-6,13-14,18H,1,7-12,15-16H2,2-3H3.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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?

8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 640.10 g/mol, XLogP of 4.76, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-12-[2-(dimethylamino)ethoxy]-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 156520517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).