12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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

C75H73F4N15O6 — CID 167204007

About 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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

12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 167204007) has the molecular formula C75H73F4N15O6 and a molecular weight of 1356.50 g/mol. Its IUPAC name is 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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: 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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: 167204007
• Molecular Formula: C75H73F4N15O6
• Molecular Weight: 1356.50 g/mol
• Exact Mass: 1355.58
• IUPAC Name: 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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(F)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)c(F)c4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]nc(N)c9%10)c(F)c8n(-c8c(C)ccnc8C(C)C)c7=O)N6CC5C)nc4C(C)C)c3=O)N2CC1C
• InChI: InChI=1S/C75H73F4N15O6/c1-14-50(95)89-30-48-72(97)88(13)70-68(91(48)28-38(89)10)43-26-44(76)54(52-34(6)15-20-46-56(52)62(85-83-46)40-17-18-40)58(78)66(43)94(75(70)100)64-37(9)25-41(82-61(64)33(4)5)19-22-51(96)90-31-49-73(98)87(12)69-67(92(49)29-39(90)11)42-27-45(77)55(53-35(7)16-21-47-57(53)71(80)86-84-47)59(79)65(42)93(74(69)99)63-36(8)23-24-81-60(63)32(2)3/h14-16,19-27,32-33,38-40,48-49H,1,17-18,28-31H2,2-13H3,(H,83,85)(H3,80,84,86)/b22-19-
• InChIKey: WZIVLLLUSZLUGW-QOCHGBHMSA-N
• XLogP: 11.33
• TPSA: 240.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1356.50
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 167204007) is 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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(F)c(-c5c(C)ccc6n[nH]c(C7CC7)c56)c(F)c4n(-c4c(C)cc(/C=C\C(=O)N5CC6C(=O)N(C)c7c(c8cc(F)c(-c9c(C)ccc%10[nH]nc(N)c9%10)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-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 WZIVLLLUSZLUGW-QOCHGBHMSA-N. The full InChI is InChI=1S/C75H73F4N15O6/c1-14-50(95)89-30-48-72(97)88(13)70-68(91(48)28-38(89)10)43-26-44(76)54(52-34(6)15-20-46-56(52)62(85-83-46)40-17-18-40)58(78)66(43)94(75(70)100)64-37(9)25-41(82-61(64)33(4)5)19-22-51(96)90-31-49-73(98)87(12)69-67(92(49)29-39(90)11)42-27-45(77)55(53-35(7)16-21-47-57(53)71(80)86-84-47)59(79)65(42)93(74(69)99)63-36(8)23-24-81-60(63)32(2)3/h14-16,19-27,32-33,38-40,48-49H,1,17-18,28-31H2,2-13H3,(H,83,85)(H3,80,84,86)/b22-19-.

What are the key properties of 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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?

12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 1356.50 g/mol, XLogP of 11.33, 10 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[(Z)-3-[15-(3-amino-5-methyl-1H-indazol-4-yl)-14,16-difluoro-4,9-dimethyl-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]-15-(3-cyclopropyl-5-methyl-2H-indazol-4-yl)-14,16-difluoro-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 167204007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).