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

C30H32ClF4N5O3S — CID 156520203

About 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 156520203) has the molecular formula C30H32ClF4N5O3S and a molecular weight of 654.13 g/mol. Its IUPAC name is 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 156520203
• Molecular Formula: C30H32ClF4N5O3S
• Molecular Weight: 654.13 g/mol
• Exact Mass: 653.19
• IUPAC Name: 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(NCCOC)C3)C[C@@H]1C
• InChI: InChI=1S/C30H32ClF4N5O3S/c1-5-24(41)40-16(2)12-38(13-17(40)3)28-20-11-21(30(33,34)35)25(18-6-7-23(32)22(31)10-18)27-26(20)39(29(42)37-28)14-19(15-44-27)36-8-9-43-4/h5-7,10-11,16-17,19,36H,1,8-9,12-15H2,2-4H3/t16-,17+,19?
• InChIKey: LMFMDOKPCRHEKJ-JJTKIYQPSA-N
• XLogP: 5.20
• TPSA: 79.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.13
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 156520203) is 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5ccc(F)c(Cl)c5)c(C(F)(F)F)cc24)SCC(NCCOC)C3)C[C@@H]1C.

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

The InChIKey is LMFMDOKPCRHEKJ-JJTKIYQPSA-N. The full InChI is InChI=1S/C30H32ClF4N5O3S/c1-5-24(41)40-16(2)12-38(13-17(40)3)28-20-11-21(30(33,34)35)25(18-6-7-23(32)22(31)10-18)27-26(20)39(29(42)37-28)14-19(15-44-27)36-8-9-43-4/h5-7,10-11,16-17,19,36H,1,8-9,12-15H2,2-4H3/t16-,17+,19?.

What are the key properties of 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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 654.13 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-4-fluorophenyl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-methoxyethylamino)-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 156520203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).