1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C32H33F6N5O3S — CID 156520906

About 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 156520906) has the molecular formula C32H33F6N5O3S and a molecular weight of 681.70 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 156520906
• Molecular Formula: C32H33F6N5O3S
• Molecular Weight: 681.70 g/mol
• Exact Mass: 681.22
• IUPAC Name: 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(N4C[C@@H]5C[C@H]4CO5)CSc4c(-c5c(F)cc(F)cc5F)c(C(F)(F)F)cc2c43)C[C@@H]1C
• InChI: InChI=1S/C32H33F6N5O3S/c1-4-25(44)43-15(2)9-40(10-16(43)3)30-21-8-22(32(36,37)38)26(27-23(34)5-17(33)6-24(27)35)29-28(21)42(31(45)39-30)11-19(14-47-29)41-12-20-7-18(41)13-46-20/h4-6,8,15-16,18-20,31,45H,1,7,9-14H2,2-3H3/t15-,16+,18-,19?,20-,31?/m0/s1
• InChIKey: KPNYVMRQDZUWAV-DMQNDZQRSA-N
• XLogP: 4.69
• TPSA: 71.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.70
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
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 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 156520906) is 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(N4C[C@@H]5C[C@H]4CO5)CSc4c(-c5c(F)cc(F)cc5F)c(C(F)(F)F)cc2c43)C[C@@H]1C.

What is the InChIKey of 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is KPNYVMRQDZUWAV-DMQNDZQRSA-N. The full InChI is InChI=1S/C32H33F6N5O3S/c1-4-25(44)43-15(2)9-40(10-16(43)3)30-21-8-22(32(36,37)38)26(27-23(34)5-17(33)6-24(27)35)29-28(21)42(31(45)39-30)11-19(14-47-29)41-12-20-7-18(41)13-46-20/h4-6,8,15-16,18-20,31,45H,1,7,9-14H2,2-3H3/t15-,16+,18-,19?,20-,31?/m0/s1.

What are the key properties of 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 681.70 g/mol, XLogP of 4.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,6S)-4-[2-hydroxy-12-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-(trifluoromethyl)-8-(2,4,6-trifluorophenyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156520906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).