5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

C30H20BrN3O5 — CID 139232757

IUPAC5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1C2C3OC(C2C(=O)N1c1ccccc1)C1C3C(c2coc3ccc(Br)cc3c2=O)=NN1c1ccccc1
InChIInChI=1S/C30H20BrN3O5/c31-15-11-12-20-18(13-15)26(35)19(14-38-20)24-23-25(34(32-24)17-9-5-2-6-10-17)28-22-21(27(23)39-28)29(36)33(30(22)37)16-7-3-1-4-8-16/h1-14,21-23,25,27-28H
InChIKeyBOGQZTKYFRDPFF-UHFFFAOYSA-N
MW582.41 g/mol
LogP4.35
Rot. Bonds3

About 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione

5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (PubChem CID 139232757) has the molecular formula C30H20BrN3O5 and a molecular weight of 582.41 g/mol. Its IUPAC name is 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.

Molecular Properties

Compound Name5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
PubChem CID139232757
Molecular FormulaC30H20BrN3O5
Molecular Weight582.41 g/mol
Exact Mass581.06
IUPAC Name5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione
SMILESO=C1C2C3OC(C2C(=O)N1c1ccccc1)C1C3C(c2coc3ccc(Br)cc3c2=O)=NN1c1ccccc1
InChIInChI=1S/C30H20BrN3O5/c31-15-11-12-20-18(13-15)26(35)19(14-38-20)24-23-25(34(32-24)17-9-5-2-6-10-17)28-22-21(27(23)39-28)29(36)33(30(22)37)16-7-3-1-4-8-16/h1-14,21-23,25,27-28H
InChIKeyBOGQZTKYFRDPFF-UHFFFAOYSA-N
XLogP4.35
TPSA92.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The IUPAC name of 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione (CID 139232757) is 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione.
What is the SMILES notation for 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The canonical SMILES for 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is O=C1C2C3OC(C2C(=O)N1c1ccccc1)C1C3C(c2coc3ccc(Br)cc3c2=O)=NN1c1ccccc1.
What is the InChIKey of 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
The InChIKey is BOGQZTKYFRDPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20BrN3O5/c31-15-11-12-20-18(13-15)26(35)19(14-38-20)24-23-25(34(32-24)17-9-5-2-6-10-17)28-22-21(27(23)39-28)29(36)33(30(22)37)16-7-3-1-4-8-16/h1-14,21-23,25,27-28H.
What are the key properties of 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione?
5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione has a molecular weight of 582.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-4-oxochromen-3-yl)-3,10-diphenyl-13-oxa-3,4,10-triazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-9,11-dione is sourced from PubChem (CID 139232757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).