8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

C31H34ClF2N5O3S — CID 164984294

About 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one

8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (PubChem CID 164984294) has the molecular formula C31H34ClF2N5O3S and a molecular weight of 630.16 g/mol. Its IUPAC name is 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

Molecular Properties

• Compound Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• PubChem CID: 164984294
• Molecular Formula: C31H34ClF2N5O3S
• Molecular Weight: 630.16 g/mol
• Exact Mass: 629.20
• IUPAC Name: 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SCC3CN2CCOCC2)C[C@H]1C
• InChI: InChI=1S/C31H34ClF2N5O3S/c1-5-26(40)37-13-19(4)38(14-18(37)3)30-22-10-17(2)27(21-11-23(32)25(34)12-24(21)33)29-28(22)39(31(41)35-30)20(16-43-29)15-36-6-8-42-9-7-36/h5,10-12,18-20H,1,6-9,13-16H2,2-4H3/t18-,19+,20?/m1/s1
• InChIKey: ZOPCTOKSTCAVLU-LFPSWIHMSA-N
• XLogP: 4.89
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.16
LogP ≤ 5	4.89
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 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The IUPAC name of 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one (CID 164984294) is 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one.

What is the SMILES notation for 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The canonical SMILES for 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(C)cc24)SCC3CN2CCOCC2)C[C@H]1C.

What is the InChIKey of 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

The InChIKey is ZOPCTOKSTCAVLU-LFPSWIHMSA-N. The full InChI is InChI=1S/C31H34ClF2N5O3S/c1-5-26(40)37-13-19(4)38(14-18(37)3)30-22-10-17(2)27(21-11-23(32)25(34)12-24(21)33)29-28(22)39(31(41)35-30)20(16-43-29)15-36-6-8-42-9-7-36/h5,10-12,18-20H,1,6-9,13-16H2,2-4H3/t18-,19+,20?/m1/s1.

What are the key properties of 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one?

8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one has a molecular weight of 630.16 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(5-chloro-2,4-difluorophenyl)-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-methyl-12-(morpholin-4-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5(13),6,8-tetraen-2-one is sourced from PubChem (CID 164984294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).