12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one

C31H27Cl3F2N6O4S — CID 165159879

About 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159879) has the molecular formula C31H27Cl3F2N6O4S and a molecular weight of 724.02 g/mol. Its IUPAC name is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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: 165159879
• Molecular Formula: C31H27Cl3F2N6O4S
• Molecular Weight: 724.02 g/mol
• Exact Mass: 722.08
• IUPAC Name: 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1
• InChI: InChI=1S/C31H27Cl3F2N6O4S/c1-5-18(43)40-8-9-41-15(11-40)12-47(45,46)29-21-28(24(36)19(22(29)34)20-23(35)16(32)10-17(33)25(20)37)42(31(44)39-30(21)41)27-14(4)6-7-38-26(27)13(2)3/h5-7,10,13,15H,1,8-9,11-12,37H2,2-4H3
• InChIKey: PENKKHLKJGQFTP-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 131.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.02
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-thia-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraen-16-one (CID 165159879) is 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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)N1CCN2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4c(F)c(-c5c(N)c(Cl)cc(Cl)c5F)c(Cl)c(c34)S(=O)(=O)CC2C1.

What is the InChIKey of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 PENKKHLKJGQFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl3F2N6O4S/c1-5-18(43)40-8-9-41-15(11-40)12-47(45,46)29-21-28(24(36)19(22(29)34)20-23(35)16(32)10-17(33)25(20)37)42(31(44)39-30(21)41)27-14(4)6-7-38-26(27)13(2)3/h5-7,10,13,15H,1,8-9,11-12,37H2,2-4H3.

What are the key properties of 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 724.02 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(2-amino-3,5-dichloro-6-fluorophenyl)-11-chloro-13-fluoro-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-9,9-dioxo-5-prop-2-enoyl-9λ6-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 165159879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).