2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

C39H33F3N4O5 — CID 159995972

About 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione

2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 159995972) has the molecular formula C39H33F3N4O5 and a molecular weight of 694.71 g/mol. Its IUPAC name is 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• PubChem CID: 159995972
• Molecular Formula: C39H33F3N4O5
• Molecular Weight: 694.71 g/mol
• Exact Mass: 694.24
• IUPAC Name: 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
• SMILES: Cc1cc2c(cc1C)N1CCN(C2)c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(CO)cc2C1
• InChI: InChI=1S/C39H33F3N4O5/c1-20-11-22-17-45-10-9-44(31(22)12-21(20)2)18-23-13-24(19-47)33(16-32(23)45)46-36(50)28-8-6-26(15-30(28)37(46)51)38(3,39(40,41)42)25-5-7-27-29(14-25)35(49)43(4)34(27)48/h5-8,11-16,47H,9-10,17-19H2,1-4H3
• InChIKey: OHNTXOXCYITBEF-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 101.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The IUPAC name of 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 159995972) is 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The canonical SMILES for 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is Cc1cc2c(cc1C)N1CCN(C2)c2cc(N3C(=O)c4ccc(C(C)(c5ccc6c(c5)C(=O)N(C)C6=O)C(F)(F)F)cc4C3=O)c(CO)cc2C1.

What is the InChIKey of 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

The InChIKey is OHNTXOXCYITBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33F3N4O5/c1-20-11-22-17-45-10-9-44(31(22)12-21(20)2)18-23-13-24(19-47)33(16-32(23)45)46-36(50)28-8-6-26(15-30(28)37(46)51)38(3,39(40,41)42)25-5-7-27-29(14-25)35(49)43(4)34(27)48/h5-8,11-16,47H,9-10,17-19H2,1-4H3.

What are the key properties of 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?

2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 694.71 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-5-[1,1,1-trifluoro-2-[2-[5-(hydroxymethyl)-12,13-dimethyl-1,9-diazatetracyclo[7.7.2.02,7.010,15]octadeca-2,4,6,10(15),11,13-hexaen-4-yl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 159995972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).