7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C33H35Cl2F2N5O3S — CID 163227168

About 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 163227168) has the molecular formula C33H35Cl2F2N5O3S and a molecular weight of 690.64 g/mol. Its IUPAC name is 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 163227168
• Molecular Formula: C33H35Cl2F2N5O3S
• Molecular Weight: 690.64 g/mol
• Exact Mass: 689.18
• IUPAC Name: 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SCC3CN2CCC3(CC2)COC3)C[C@H]1C
• InChI: InChI=1S/C33H35Cl2F2N5O3S/c1-4-27(43)40-12-19(3)41(13-18(40)2)31-22-10-24(35)28(21-9-23(34)26(37)11-25(21)36)30-29(22)42(32(44)38-31)20(15-46-30)14-39-7-5-33(6-8-39)16-45-17-33/h4,9-11,18-20H,1,5-8,12-17H2,2-3H3/t18-,19?,20?/m1/s1
• InChIKey: LNHUWQDMXMLGFT-XEVCZEQESA-N
• XLogP: 6.02
• TPSA: 70.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.64
LogP ≤ 5	6.02
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-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 163227168) is 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-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-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SCC3CN2CCC3(CC2)COC3)C[C@H]1C.

What is the InChIKey of 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is LNHUWQDMXMLGFT-XEVCZEQESA-N. The full InChI is InChI=1S/C33H35Cl2F2N5O3S/c1-4-27(43)40-12-19(3)41(13-18(40)2)31-22-10-24(35)28(21-9-23(34)26(37)11-25(21)36)30-29(22)42(32(44)38-31)20(15-46-30)14-39-7-5-33(6-8-39)16-45-17-33/h4,9-11,18-20H,1,5-8,12-17H2,2-3H3/t18-,19?,20?/m1/s1.

What are the key properties of 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 690.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-7-azaspiro[3.5]nonan-7-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 163227168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).