7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-5-azabicyclo[2.2.0]hexan-5-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C30H29Cl2F2N5O3S — CID 156797670

About 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 156797670) has the molecular formula C30H29Cl2F2N5O3S and a molecular weight of 648.56 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-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
• PubChem CID: 156797670
• Molecular Formula: C30H29Cl2F2N5O3S
• Molecular Weight: 648.56 g/mol
• Exact Mass: 647.13
• IUPAC Name: 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-5-azabicyclo[2.2.0]hexan-5-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)SCC3CN2CC3OCC32)C[C@H]1C
• InChI: InChI=1S/C30H29Cl2F2N5O3S/c1-4-25(40)37-8-15(3)38(9-14(37)2)29-18-6-20(32)26(17-5-19(31)22(34)7-21(17)33)28-27(18)39(30(41)35-29)16(13-43-28)10-36-11-24-23(36)12-42-24/h4-7,14-16,23-24H,1,8-13H2,2-3H3/t14-,15?,16?,23?,24?/m1/s1
• InChIKey: IDQOONZLXMCBKG-NOQXZYBMSA-N
• XLogP: 4.99
• 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	648.56
LogP ≤ 5	4.99
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-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 156797670) is 7-chloro-8-(5-chloro-2,4-difluorophenyl)-4-[(5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-(2-oxa-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-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)SCC3CN2CC3OCC32)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-5-azabicyclo[2.2.0]hexan-5-ylmethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?

The InChIKey is IDQOONZLXMCBKG-NOQXZYBMSA-N. The full InChI is InChI=1S/C30H29Cl2F2N5O3S/c1-4-25(40)37-8-15(3)38(9-14(37)2)29-18-6-20(32)26(17-5-19(31)22(34)7-21(17)33)28-27(18)39(30(41)35-29)16(13-43-28)10-36-11-24-23(36)12-42-24/h4-7,14-16,23-24H,1,8-13H2,2-3H3/t14-,15?,16?,23?,24?/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-5-azabicyclo[2.2.0]hexan-5-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-5-azabicyclo[2.2.0]hexan-5-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 648.56 g/mol, XLogP of 4.99, 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-5-azabicyclo[2.2.0]hexan-5-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 156797670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).