11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

C35H34F2N8O3 — CID 165159676

About 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione

11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (PubChem CID 165159676) has the molecular formula C35H34F2N8O3 and a molecular weight of 652.71 g/mol. Its IUPAC name is 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

Molecular Properties

• Compound Name: 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• PubChem CID: 165159676
• Molecular Formula: C35H34F2N8O3
• Molecular Weight: 652.71 g/mol
• Exact Mass: 652.27
• IUPAC Name: 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione
• SMILES: C=CC(=O)N1CC2C(=O)N(C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C
• InChI: InChI=1S/C35H34F2N8O3/c1-8-23(46)43-15-22-34(47)42(7)31-26-32(28(37)25(27(31)36)24-17(4)9-10-21-20(24)13-39-41-21)45(30-18(5)11-12-38-29(30)16(2)3)35(48)40-33(26)44(22)14-19(43)6/h8-13,16,19,22H,1,14-15H2,2-7H3,(H,39,41)
• InChIKey: JFAHZVZBAUZLSR-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 120.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	652.71
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The IUPAC name of 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione (CID 165159676) is 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione.

What is the SMILES notation for 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The canonical SMILES for 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is C=CC(=O)N1CC2C(=O)N(C)c3c(F)c(-c4c(C)ccc5[nH]ncc45)c(F)c4c3c(nc(=O)n4-c3c(C)ccnc3C(C)C)N2CC1C.

What is the InChIKey of 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

The InChIKey is JFAHZVZBAUZLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F2N8O3/c1-8-23(46)43-15-22-34(47)42(7)31-26-32(28(37)25(27(31)36)24-17(4)9-10-21-20(24)13-39-41-21)45(30-18(5)11-12-38-29(30)16(2)3)35(48)40-33(26)44(22)14-19(43)6/h8-13,16,19,22H,1,14-15H2,2-7H3,(H,39,41).

What are the key properties of 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione?

11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione has a molecular weight of 652.71 g/mol, XLogP of 4.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 11,13-difluoro-4,9-dimethyl-12-(5-methyl-1H-indazol-4-yl)-15-(4-methyl-2-propan-2-yl-3-pyridinyl)-5-prop-2-enoyl-2,5,9,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18)-tetraene-8,16-dione is sourced from PubChem (CID 165159676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).