12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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

C75H76F6N12O8 — CID 167204198

About 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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

12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 167204198) has the molecular formula C75H76F6N12O8 and a molecular weight of 1387.50 g/mol. Its IUPAC name is 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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: 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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: 167204198
• Molecular Formula: C75H76F6N12O8
• Molecular Weight: 1387.50 g/mol
• Exact Mass: 1386.58
• IUPAC Name: 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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(C3CN(C)C3)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(CCCN(C)C)c7c(c8cc(F)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C75H76F6N12O8/c1-13-54(96)87-35-51-73(99)91(43-32-85(12)33-43)71-69(90(51)30-40(87)8)45-29-49(79)59(57-47(77)18-15-20-53(57)95)61(81)67(45)93(75(71)101)65-39(7)27-42(83-63(65)37(4)5)21-22-55(97)88-34-50-72(98)86(26-16-25-84(10)11)70-68(89(50)31-41(88)9)44-28-48(78)58(56-46(76)17-14-19-52(56)94)60(80)66(44)92(74(70)100)64-38(6)23-24-82-62(64)36(2)3/h13-15,17-24,27-29,36-37,40-41,43,50-51,94-95H,1,16,25-26,30-35H2,2-12H3/b22-21-
• InChIKey: JTXRGKHFJTWPTF-DQRAZIAOSA-N
• XLogP: 10.20
• TPSA: 204.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1387.50
LogP ≤ 5	10.20
H-Bond Donors ≤ 5	2
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 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 167204198) is 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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(C3CN(C)C3)c3c(c4cc(F)c(-c5c(O)cccc5F)c(F)c4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(CCCN(C)C)c7c(c8cc(F)c(-c9c(O)cccc9F)c(F)c8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C.

What is the InChIKey of 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 JTXRGKHFJTWPTF-DQRAZIAOSA-N. The full InChI is InChI=1S/C75H76F6N12O8/c1-13-54(96)87-35-51-73(99)91(43-32-85(12)33-43)71-69(90(51)30-40(87)8)45-29-49(79)59(57-47(77)18-15-20-53(57)95)61(81)67(45)93(75(71)101)65-39(7)27-42(83-63(65)37(4)5)21-22-55(97)88-34-50-72(98)86(26-16-25-84(10)11)70-68(89(50)31-41(88)9)44-28-48(78)58(56-46(76)17-14-19-52(56)94)60(80)66(44)92(74(70)100)64-38(6)23-24-82-62(64)36(2)3/h13-15,17-24,27-29,36-37,40-41,43,50-51,94-95H,1,16,25-26,30-35H2,2-12H3/b22-21-.

What are the key properties of 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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?

12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 1387.50 g/mol, XLogP of 10.20, 14 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[(Z)-3-[9-[3-(dimethylamino)propyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-12-(4-methyl-2-propan-2-yl-3-pyridinyl)-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-enyl]-4-methyl-2-propan-2-yl-3-pyridinyl]-14,16-difluoro-15-(2-fluoro-6-hydroxyphenyl)-4-methyl-9-(1-methylazetidin-3-yl)-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 167204198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).