16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

C67H62Cl2F4N12O8 — CID 167203479

About 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione

16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (PubChem CID 167203479) has the molecular formula C67H62Cl2F4N12O8 and a molecular weight of 1310.21 g/mol. Its IUPAC name is 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

Molecular Properties

• Compound Name: 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• PubChem CID: 167203479
• Molecular Formula: C67H62Cl2F4N12O8
• Molecular Weight: 1310.21 g/mol
• Exact Mass: 1308.41
• IUPAC Name: 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)nc(C(=C)C(=O)N5CC6C(=O)N(C)c7c(c8cc(Cl)c(-c9c(F)cccc9OC)c(F)c8n(-c8c(C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C67H62Cl2F4N12O8/c1-14-45(87)80-25-41-64(89)78(11)61-58(82(41)23-30(80)6)35-21-37(68)46(48-39(70)17-15-19-43(48)86)50(72)56(35)85(67(61)92)55-34(10)76-62(77-53(55)29(4)5)32(8)63(88)81-26-42-65(90)79(12)60-59(83(42)24-31(81)7)36-22-38(69)47(49-40(71)18-16-20-44(49)93-13)51(73)57(36)84(66(60)91)54-33(9)74-27-75-52(54)28(2)3/h14-22,27-31,41-42,86H,1,8,23-26H2,2-7,9-13H3
• InChIKey: JVEXBHKDSAJJEY-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 212.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1310.21
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	1
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-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The IUPAC name of 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione (CID 167203479) is 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione.

What is the SMILES notation for 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The canonical SMILES for 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(c4cc(Cl)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)nc(C(=C)C(=O)N5CC6C(=O)N(C)c7c(c8cc(Cl)c(-c9c(F)cccc9OC)c(F)c8n(-c8c(C)ncnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

The InChIKey is JVEXBHKDSAJJEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H62Cl2F4N12O8/c1-14-45(87)80-25-41-64(89)78(11)61-58(82(41)23-30(80)6)35-21-37(68)46(48-39(70)17-15-19-43(48)86)50(72)56(35)85(67(61)92)55-34(10)76-62(77-53(55)29(4)5)32(8)63(88)81-26-42-65(90)79(12)60-59(83(42)24-31(81)7)36-22-38(69)47(49-40(71)18-16-20-44(49)93-13)51(73)57(36)84(66(60)91)54-33(9)74-27-75-52(54)28(2)3/h14-22,27-31,41-42,86H,1,8,23-26H2,2-7,9-13H3.

What are the key properties of 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione?

16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione has a molecular weight of 1310.21 g/mol, XLogP of 10.31, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 16-chloro-12-[2-[3-[16-chloro-14-fluoro-15-(2-fluoro-6-methoxyphenyl)-4,9-dimethyl-12-(4-methyl-6-propan-2-ylpyrimidin-5-yl)-8,11-dioxo-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraen-5-yl]-3-oxoprop-1-en-2-yl]-4-methyl-6-propan-2-ylpyrimidin-5-yl]-14-fluoro-15-(2-fluoro-6-hydroxyphenyl)-4,9-dimethyl-5-prop-2-enoyl-2,5,9,12-tetrazatetracyclo[8.8.0.02,7.013,18]octadeca-1(10),13,15,17-tetraene-8,11-dione is sourced from PubChem (CID 167203479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).