2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione

C38H32FN5O2 — CID 66629124

IUPAC2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1
InChIInChI=1S/C38H32FN5O2/c1-22(2)31-18-32-40-19-24-17-29(26-9-7-8-12-30(26)39)33(41-34(24)44(32)42-31)23-13-15-25(16-14-23)38(20-37(3,4)21-38)43-35(45)27-10-5-6-11-28(27)36(43)46/h5-19,22H,20-21H2,1-4H3
InChIKeyXTLNNQAYAIROOT-UHFFFAOYSA-N
MW609.71 g/mol
LogP8.19
Rot. Bonds5

About 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione

2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione (PubChem CID 66629124) has the molecular formula C38H32FN5O2 and a molecular weight of 609.71 g/mol. Its IUPAC name is 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione
PubChem CID66629124
Molecular FormulaC38H32FN5O2
Molecular Weight609.71 g/mol
Exact Mass609.25
IUPAC Name2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione
SMILESCC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1
InChIInChI=1S/C38H32FN5O2/c1-22(2)31-18-32-40-19-24-17-29(26-9-7-8-12-30(26)39)33(41-34(24)44(32)42-31)23-13-15-25(16-14-23)38(20-37(3,4)21-38)43-35(45)27-10-5-6-11-28(27)36(43)46/h5-19,22H,20-21H2,1-4H3
InChIKeyXTLNNQAYAIROOT-UHFFFAOYSA-N
XLogP8.19
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.71
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione (CID 66629124) is 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione is CC(C)c1cc2ncc3cc(-c4ccccc4F)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione?
The InChIKey is XTLNNQAYAIROOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32FN5O2/c1-22(2)31-18-32-40-19-24-17-29(26-9-7-8-12-30(26)39)33(41-34(24)44(32)42-31)23-13-15-25(16-14-23)38(20-37(3,4)21-38)43-35(45)27-10-5-6-11-28(27)36(43)46/h5-19,22H,20-21H2,1-4H3.
What are the key properties of 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione?
2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione has a molecular weight of 609.71 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[11-(2-fluorophenyl)-4-propan-2-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-3,3-dimethylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 66629124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).