9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

C25H18IN3O4 — CID 53391642

IUPAC9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Oc1ccccc1-3
InChIInChI=1S/C25H18IN3O4/c1-27-21-19(24(30)28(2)25(27)31)20(14-8-4-3-5-9-14)29-15-10-6-7-11-16(15)33-23(22(21)29)17-12-13-18(26)32-17/h3-13,23H,1-2H3
InChIKeyRJHCLYJXUNDUIS-UHFFFAOYSA-N
MW551.34 g/mol
LogP4.37
Rot. Bonds2

About 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione

9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (PubChem CID 53391642) has the molecular formula C25H18IN3O4 and a molecular weight of 551.34 g/mol. Its IUPAC name is 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.

Molecular Properties

Compound Name9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
PubChem CID53391642
Molecular FormulaC25H18IN3O4
Molecular Weight551.34 g/mol
Exact Mass551.03
IUPAC Name9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione
SMILESCn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Oc1ccccc1-3
InChIInChI=1S/C25H18IN3O4/c1-27-21-19(24(30)28(2)25(27)31)20(14-8-4-3-5-9-14)29-15-10-6-7-11-16(15)33-23(22(21)29)17-12-13-18(26)32-17/h3-13,23H,1-2H3
InChIKeyRJHCLYJXUNDUIS-UHFFFAOYSA-N
XLogP4.37
TPSA71.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.34
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The IUPAC name of 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione (CID 53391642) is 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione.
What is the SMILES notation for 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The canonical SMILES for 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1ccc(I)o1)Oc1ccccc1-3.
What is the InChIKey of 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
The InChIKey is RJHCLYJXUNDUIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18IN3O4/c1-27-21-19(24(30)28(2)25(27)31)20(14-8-4-3-5-9-14)29-15-10-6-7-11-16(15)33-23(22(21)29)17-12-13-18(26)32-17/h3-13,23H,1-2H3.
What are the key properties of 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione?
9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione has a molecular weight of 551.34 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-iodofuran-2-yl)-12,14-dimethyl-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2,4,6,10,16-pentaene-13,15-dione is sourced from PubChem (CID 53391642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).