2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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

C36H28FN5O2 — CID 163537556

IUPAC2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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
SMILESCc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1
InChIInChI=1S/C36H28FN5O2/c1-21-15-30-38-18-24-17-29(23-7-6-8-26(37)16-23)31(39-32(24)42(30)40-21)22-11-13-25(14-12-22)36(19-35(2,3)20-36)41-33(43)27-9-4-5-10-28(27)34(41)44/h4-18H,19-20H2,1-3H3
InChIKeyDYHHKHXPSAERLQ-UHFFFAOYSA-N
MW581.65 g/mol
LogP7.37
Rot. Bonds4

About 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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 163537556) has the molecular formula C36H28FN5O2 and a molecular weight of 581.65 g/mol. Its IUPAC name is 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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 CID163537556
Molecular FormulaC36H28FN5O2
Molecular Weight581.65 g/mol
Exact Mass581.22
IUPAC Name2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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
SMILESCc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1
InChIInChI=1S/C36H28FN5O2/c1-21-15-30-38-18-24-17-29(23-7-6-8-26(37)16-23)31(39-32(24)42(30)40-21)22-11-13-25(14-12-22)36(19-35(2,3)20-36)41-33(43)27-9-4-5-10-28(27)34(41)44/h4-18H,19-20H2,1-3H3
InChIKeyDYHHKHXPSAERLQ-UHFFFAOYSA-N
XLogP7.37
TPSA80.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.65
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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 163537556) is 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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 Cc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(C)C5)cc4)nc3n2n1.
What is the InChIKey of 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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 DYHHKHXPSAERLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H28FN5O2/c1-21-15-30-38-18-24-17-29(23-7-6-8-26(37)16-23)31(39-32(24)42(30)40-21)22-11-13-25(14-12-22)36(19-35(2,3)20-36)41-33(43)27-9-4-5-10-28(27)34(41)44/h4-18H,19-20H2,1-3H3.
What are the key properties of 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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-(3-fluorophenyl)-4-methyl-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 581.65 g/mol, XLogP of 7.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[11-(3-fluorophenyl)-4-methyl-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 163537556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).