16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

C69H70Cl2F4N12O6 — CID 167204117

About 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one

16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (PubChem CID 167204117) has the molecular formula C69H70Cl2F4N12O6 and a molecular weight of 1310.29 g/mol. Its IUPAC name is 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

Molecular Properties

• Compound Name: 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• PubChem CID: 167204117
• Molecular Formula: C69H70Cl2F4N12O6
• Molecular Weight: 1310.29 g/mol
• Exact Mass: 1308.49
• IUPAC Name: 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one
• SMILES: C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)nc(C(=C)C(=O)N5CC6CN(C)c7c(c8cc(Cl)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C69H70Cl2F4N12O6/c1-14-47(90)82-27-37-23-76-58-61(84(37)24-34(82)10)39-21-41(70)48(50-43(72)17-15-19-45(50)88)52(74)59(39)86(68(58)92)64-56(32(6)7)79-66(80-57(64)33(8)9)36(12)67(91)83-28-38-26-81(13)65-62(85(38)25-35(83)11)40-22-42(71)49(51-44(73)18-16-20-46(51)89)53(75)60(40)87(69(65)93)63-54(30(2)3)77-29-78-55(63)31(4)5/h14-22,29-35,37-38,76,88-89H,1,12,23-28H2,2-11,13H3
• InChIKey: GSDICTKLVZKWKP-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 198.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.29
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The IUPAC name of 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one (CID 167204117) is 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one.

What is the SMILES notation for 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The canonical SMILES for 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is C=CC(=O)N1CC2CNc3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C(C)C)nc(C(=C)C(=O)N5CC6CN(C)c7c(c8cc(Cl)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C(C)C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

The InChIKey is GSDICTKLVZKWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H70Cl2F4N12O6/c1-14-47(90)82-27-37-23-76-58-61(84(37)24-34(82)10)39-21-41(70)48(50-43(72)17-15-19-45(50)88)52(74)59(39)86(68(58)92)64-56(32(6)7)79-66(80-57(64)33(8)9)36(12)67(91)83-28-38-26-81(13)65-62(85(38)25-35(83)11)40-22-42(71)49(51-44(73)18-16-20-46(51)89)53(75)60(40)87(69(65)93)63-54(30(2)3)77-29-78-55(63)31(4)5/h14-22,29-35,37-38,76,88-89H,1,12,23-28H2,2-11,13H3.

What are the key properties of 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one?

16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one has a molecular weight of 1310.29 g/mol, XLogP of 12.56, 11 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-5-[2-[5-[16-chloro-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-11-oxo-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-12-yl]-4,6-di(propan-2-yl)pyrimidin-2-yl]prop-2-enoyl]-12-[4,6-di(propan-2-yl)pyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-11-one is sourced from PubChem (CID 167204117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).