12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H30F5N5O2S — CID 156521199

About 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156521199) has the molecular formula C30H30F5N5O2S and a molecular weight of 619.66 g/mol. Its IUPAC name is 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

• Compound Name: 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156521199
• Molecular Formula: C30H30F5N5O2S
• Molecular Weight: 619.66 g/mol
• Exact Mass: 619.20
• IUPAC Name: 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC3CN2CCC2)C[C@@H]1C
• InChI: InChI=1S/C30H30F5N5O2S/c1-4-24(41)39-16(2)12-38(13-17(39)3)28-21-11-22(30(33,34)35)25(20-7-6-18(31)10-23(20)32)27-26(21)40(29(42)36-28)19(15-43-27)14-37-8-5-9-37/h4,6-7,10-11,16-17,19H,1,5,8-9,12-15H2,2-3H3/t16-,17+,19?
• InChIKey: JJOVFFGBCHLKET-JJTKIYQPSA-N
• XLogP: 5.32
• TPSA: 61.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.66
LogP ≤ 5	5.32
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 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The IUPAC name of 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156521199) is 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-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 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The canonical SMILES for 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(C(F)(F)F)cc24)SCC3CN2CCC2)C[C@@H]1C.

What is the InChIKey of 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is JJOVFFGBCHLKET-JJTKIYQPSA-N. The full InChI is InChI=1S/C30H30F5N5O2S/c1-4-24(41)39-16(2)12-38(13-17(39)3)28-21-11-22(30(33,34)35)25(20-7-6-18(31)10-23(20)32)27-26(21)40(29(42)36-28)19(15-43-27)14-37-8-5-9-37/h4,6-7,10-11,16-17,19H,1,5,8-9,12-15H2,2-3H3/t16-,17+,19?.

What are the key properties of 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 619.66 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(azetidin-1-ylmethyl)-8-(2,4-difluorophenyl)-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 156521199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).