2-[1-[4-(5-bromo-11-phenyl-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

C34H24BrN5O3 — CID 58034609

IUPAC2-[1-[4-(5-bromo-11-phenyl-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
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5c(Br)cnn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C34H24BrN5O3/c1-33(43)18-34(19-33,39-31(41)24-9-5-6-10-25(24)32(39)42)23-13-11-21(12-14-23)28-26(20-7-3-2-4-8-20)15-22-16-36-30-27(35)17-37-40(30)29(22)38-28/h2-17,43H,18-19H2,1H3
InChIKeyHJRPMEDNZPXWLB-UHFFFAOYSA-N
MW630.50 g/mol
LogP6.41
Rot. Bonds4

About 2-[1-[4-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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 58034609) has the molecular formula C34H24BrN5O3 and a molecular weight of 630.50 g/mol. Its IUPAC name is 2-[1-[4-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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 CID58034609
Molecular FormulaC34H24BrN5O3
Molecular Weight630.50 g/mol
Exact Mass629.11
IUPAC Name2-[1-[4-(5-bromo-11-phenyl-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
SMILESCC1(O)CC(c2ccc(-c3nc4c(cnc5c(Br)cnn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C34H24BrN5O3/c1-33(43)18-34(19-33,39-31(41)24-9-5-6-10-25(24)32(39)42)23-13-11-21(12-14-23)28-26(20-7-3-2-4-8-20)15-22-16-36-30-27(35)17-37-40(30)29(22)38-28/h2-17,43H,18-19H2,1H3
InChIKeyHJRPMEDNZPXWLB-UHFFFAOYSA-N
XLogP6.41
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[1-[4-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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 58034609) is 2-[1-[4-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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 CC1(O)CC(c2ccc(-c3nc4c(cnc5c(Br)cnn54)cc3-c3ccccc3)cc2)(N2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of 2-[1-[4-(5-bromo-11-phenyl-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 HJRPMEDNZPXWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24BrN5O3/c1-33(43)18-34(19-33,39-31(41)24-9-5-6-10-25(24)32(39)42)23-13-11-21(12-14-23)28-26(20-7-3-2-4-8-20)15-22-16-36-30-27(35)17-37-40(30)29(22)38-28/h2-17,43H,18-19H2,1H3.
What are the key properties of 2-[1-[4-(5-bromo-11-phenyl-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-(5-bromo-11-phenyl-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 630.50 g/mol, XLogP of 6.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(5-bromo-11-phenyl-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 58034609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).