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

C33H35ClF3N5O3S — CID 164541969

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

7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 164541969) has the molecular formula C33H35ClF3N5O3S and a molecular weight of 674.19 g/mol. Its IUPAC name is 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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: 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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: 164541969
• Molecular Formula: C33H35ClF3N5O3S
• Molecular Weight: 674.19 g/mol
• Exact Mass: 673.21
• IUPAC Name: 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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)SCC3CC2CCN(C3COC3)CC2)C(C)C1
• InChI: InChI=1S/C33H35ClF3N5O3S/c1-3-28(43)40-8-9-41(18(2)14-40)32-23-11-24(34)29(22-12-26(36)27(37)13-25(22)35)31-30(23)42(33(44)38-32)20(17-46-31)10-19-4-6-39(7-5-19)21-15-45-16-21/h3,11-13,18-21H,1,4-10,14-17H2,2H3
• InChIKey: FRZUVYPLCQIBFM-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.19
LogP ≤ 5	5.51
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 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 164541969) is 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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)SCC3CC2CCN(C3COC3)CC2)C(C)C1.

What is the InChIKey of 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 FRZUVYPLCQIBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClF3N5O3S/c1-3-28(43)40-8-9-41(18(2)14-40)32-23-11-24(34)29(22-12-26(36)27(37)13-25(22)35)31-30(23)42(33(44)38-32)20(17-46-31)10-19-4-6-39(7-5-19)21-15-45-16-21/h3,11-13,18-21H,1,4-10,14-17H2,2H3.

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

7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 674.19 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)-12-[[1-(oxetan-3-yl)piperidin-4-yl]methyl]-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 164541969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).