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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione

C35H26FN5O3 — CID 58034721

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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C35H26FN5O3/c1-20-14-29-37-17-23-16-28(22-6-5-7-25(36)15-22)30(38-31(23)41(29)39-20)21-10-12-24(13-11-21)35(18-34(2,44)19-35)40-32(42)26-8-3-4-9-27(26)33(40)43/h3-17,44H,18-19H2,1-2H3
InChIKeyNEWQIWPCOGHATE-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.10
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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (PubChem CID 58034721) has the molecular formula C35H26FN5O3 and a molecular weight of 583.62 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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
PubChem CID58034721
Molecular FormulaC35H26FN5O3
Molecular Weight583.62 g/mol
Exact Mass583.20
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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione
SMILESCc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)C5)cc4)nc3n2n1
InChIInChI=1S/C35H26FN5O3/c1-20-14-29-37-17-23-16-28(22-6-5-7-25(36)15-22)30(38-31(23)41(29)39-20)21-10-12-24(13-11-21)35(18-34(2,44)19-35)40-32(42)26-8-3-4-9-27(26)33(40)43/h3-17,44H,18-19H2,1-2H3
InChIKeyNEWQIWPCOGHATE-UHFFFAOYSA-N
XLogP6.10
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione (CID 58034721) 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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is Cc1cc2ncc3cc(-c4cccc(F)c4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(C)(O)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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione?
The InChIKey is NEWQIWPCOGHATE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26FN5O3/c1-20-14-29-37-17-23-16-28(22-6-5-7-25(36)15-22)30(38-31(23)41(29)39-20)21-10-12-24(13-11-21)35(18-34(2,44)19-35)40-32(42)26-8-3-4-9-27(26)33(40)43/h3-17,44H,18-19H2,1-2H3.
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-hydroxy-3-methylcyclobutyl]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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione has a molecular weight of 583.62 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-hydroxy-3-methylcyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).