12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C32H29Cl2F3N6O2S — CID 165158730

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (PubChem CID 165158730) has the molecular formula C32H29Cl2F3N6O2S and a molecular weight of 689.59 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

Molecular Properties

• Compound Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• PubChem CID: 165158730
• Molecular Formula: C32H29Cl2F3N6O2S
• Molecular Weight: 689.59 g/mol
• Exact Mass: 688.14
• IUPAC Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one
• SMILES: C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1
• InChI: InChI=1S/C32H29Cl2F3N6O2S/c1-6-19(44)41-10-15(5)42-16(11-41)12-46-30-22-29(24(36)20(25(30)37)21-23(35)17(33)9-18(34)26(21)38)43(32(45)40-31(22)42)28-14(4)7-8-39-27(28)13(2)3/h6-9,13,15-16H,1,10-12,38H2,2-5H3
• InChIKey: XBBQQNZZDKFGLJ-UHFFFAOYSA-N
• XLogP: 6.88
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.59
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The IUPAC name of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165158730) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one.

What is the SMILES notation for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The canonical SMILES for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)SCC2C1.

What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

The InChIKey is XBBQQNZZDKFGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29Cl2F3N6O2S/c1-6-19(44)41-10-15(5)42-16(11-41)12-46-30-22-29(24(36)20(25(30)37)21-23(35)17(33)9-18(34)26(21)38)43(32(45)40-31(22)42)28-14(4)7-8-39-27(28)13(2)3/h6-9,13,15-16H,1,10-12,38H2,2-5H3.

What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one?

12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one has a molecular weight of 689.59 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11,13-difluoro-3-methyl-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-9-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one is sourced from PubChem (CID 165158730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).