2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione

C37H28BrN5O3 — CID 58034353

IUPAC2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESCc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc32)c1Br
InChIInChI=1S/C37H28BrN5O3/c1-21-30(38)33-39-18-24-17-29(22-7-3-2-4-8-22)31(40-32(24)43(33)41-21)23-11-13-25(14-12-23)36(19-37(46,20-36)26-15-16-26)42-34(44)27-9-5-6-10-28(27)35(42)45/h2-14,17-18,26,46H,15-16,19-20H2,1H3
InChIKeyQYVPTHCUMXHTNS-UHFFFAOYSA-N
MW670.57 g/mol
LogP7.11
Rot. Bonds5

About 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione

2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione (PubChem CID 58034353) has the molecular formula C37H28BrN5O3 and a molecular weight of 670.57 g/mol. Its IUPAC name is 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
PubChem CID58034353
Molecular FormulaC37H28BrN5O3
Molecular Weight670.57 g/mol
Exact Mass669.14
IUPAC Name2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione
SMILESCc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc32)c1Br
InChIInChI=1S/C37H28BrN5O3/c1-21-30(38)33-39-18-24-17-29(22-7-3-2-4-8-22)31(40-32(24)43(33)41-21)23-11-13-25(14-12-23)36(19-37(46,20-36)26-15-16-26)42-34(44)27-9-5-6-10-28(27)35(42)45/h2-14,17-18,26,46H,15-16,19-20H2,1H3
InChIKeyQYVPTHCUMXHTNS-UHFFFAOYSA-N
XLogP7.11
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.57
LogP ≤ 57.11
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-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione (CID 58034353) is 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione is Cc1nn2c(ncc3cc(-c4ccccc4)c(-c4ccc(C5(N6C(=O)c7ccccc7C6=O)CC(O)(C6CC6)C5)cc4)nc32)c1Br.
What is the InChIKey of 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
The InChIKey is QYVPTHCUMXHTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28BrN5O3/c1-21-30(38)33-39-18-24-17-29(22-7-3-2-4-8-22)31(40-32(24)43(33)41-21)23-11-13-25(14-12-23)36(19-37(46,20-36)26-15-16-26)42-34(44)27-9-5-6-10-28(27)35(42)45/h2-14,17-18,26,46H,15-16,19-20H2,1H3.
What are the key properties of 2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione?
2-[1-[4-(5-bromo-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione has a molecular weight of 670.57 g/mol, XLogP of 7.11, 5 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-4-methyl-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-cyclopropyl-3-hydroxycyclobutyl]isoindole-1,3-dione is sourced from PubChem (CID 58034353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).