2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

C17H12FIN2O — CID 11211910

IUPAC2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(I)c3cccc1c32
InChIInChI=1S/C17H12FIN2O/c18-11-6-4-10(5-7-11)15-14(19)12-2-1-3-13-16(12)21(15)9-8-20-17(13)22/h1-7H,8-9H2,(H,20,22)
InChIKeyVUVAHEXALNFTMY-UHFFFAOYSA-N
MW406.20 g/mol
LogP3.80
Rot. Bonds1

About 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one

2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (PubChem CID 11211910) has the molecular formula C17H12FIN2O and a molecular weight of 406.20 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
PubChem CID11211910
Molecular FormulaC17H12FIN2O
Molecular Weight406.20 g/mol
Exact Mass406.00
IUPAC Name2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one
SMILESO=C1NCCn2c(-c3ccc(F)cc3)c(I)c3cccc1c32
InChIInChI=1S/C17H12FIN2O/c18-11-6-4-10(5-7-11)15-14(19)12-2-1-3-13-16(12)21(15)9-8-20-17(13)22/h1-7H,8-9H2,(H,20,22)
InChIKeyVUVAHEXALNFTMY-UHFFFAOYSA-N
XLogP3.80
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.20
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one (CID 11211910) is 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is O=C1NCCn2c(-c3ccc(F)cc3)c(I)c3cccc1c32.
What is the InChIKey of 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
The InChIKey is VUVAHEXALNFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FIN2O/c18-11-6-4-10(5-7-11)15-14(19)12-2-1-3-13-16(12)21(15)9-8-20-17(13)22/h1-7H,8-9H2,(H,20,22).
What are the key properties of 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one?
2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one has a molecular weight of 406.20 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-iodo-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 11211910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).