2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione

C37H26F3N5O3 — CID 90907963

IUPAC2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3C3=CC=CCC3)cc2)CC2(C1)OC21CC1
InChIInChI=1S/C37H26F3N5O3/c38-37(39,40)28-17-29-41-18-23-16-27(21-6-2-1-3-7-21)30(42-31(23)45(29)43-28)22-10-12-24(13-11-22)34(19-36(20-34)35(48-36)14-15-35)44-32(46)25-8-4-5-9-26(25)33(44)47/h1-2,4-6,8-13,16-18H,3,7,14-15,19-20H2
InChIKeyXFUVLLAULWUQFX-UHFFFAOYSA-N
MW645.64 g/mol
LogP7.28
Rot. Bonds4

About 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione

2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione (PubChem CID 90907963) has the molecular formula C37H26F3N5O3 and a molecular weight of 645.64 g/mol. Its IUPAC name is 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione
PubChem CID90907963
Molecular FormulaC37H26F3N5O3
Molecular Weight645.64 g/mol
Exact Mass645.20
IUPAC Name2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3C3=CC=CCC3)cc2)CC2(C1)OC21CC1
InChIInChI=1S/C37H26F3N5O3/c38-37(39,40)28-17-29-41-18-23-16-27(21-6-2-1-3-7-21)30(42-31(23)45(29)43-28)22-10-12-24(13-11-22)34(19-36(20-34)35(48-36)14-15-35)44-32(46)25-8-4-5-9-26(25)33(44)47/h1-2,4-6,8-13,16-18H,3,7,14-15,19-20H2
InChIKeyXFUVLLAULWUQFX-UHFFFAOYSA-N
XLogP7.28
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.64
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione (CID 90907963) is 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1(c2ccc(-c3nc4c(cnc5cc(C(F)(F)F)nn54)cc3C3=CC=CCC3)cc2)CC2(C1)OC21CC1.
What is the InChIKey of 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione?
The InChIKey is XFUVLLAULWUQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26F3N5O3/c38-37(39,40)28-17-29-41-18-23-16-27(21-6-2-1-3-7-21)30(42-31(23)45(29)43-28)22-10-12-24(13-11-22)34(19-36(20-34)35(48-36)14-15-35)44-32(46)25-8-4-5-9-26(25)33(44)47/h1-2,4-6,8-13,16-18H,3,7,14-15,19-20H2.
What are the key properties of 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione?
2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione has a molecular weight of 645.64 g/mol, XLogP of 7.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-[11-cyclohexa-1,3-dien-1-yl-4-(trifluoromethyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-12-yl]phenyl]-8-oxadispiro[2.0.34.13]octan-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 90907963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).