1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one

C24H24FIN4O2 — CID 155640214

IUPAC1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(nc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C24H24FIN4O2/c1-24(2,3)23(31)30-22-15(13-27-30)12-18-20(28-22)19(26)21(14-8-10-32-11-9-14)29(18)17-6-4-16(25)5-7-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyWTMIIMRGXHFQJN-UHFFFAOYSA-N
MW546.38 g/mol
LogP5.70
Rot. Bonds2

About 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one

1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one (PubChem CID 155640214) has the molecular formula C24H24FIN4O2 and a molecular weight of 546.38 g/mol. Its IUPAC name is 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one
PubChem CID155640214
Molecular FormulaC24H24FIN4O2
Molecular Weight546.38 g/mol
Exact Mass546.09
IUPAC Name1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ncc2cc3c(nc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1
InChIInChI=1S/C24H24FIN4O2/c1-24(2,3)23(31)30-22-15(13-27-30)12-18-20(28-22)19(26)21(14-8-10-32-11-9-14)29(18)17-6-4-16(25)5-7-17/h4-7,12-14H,8-11H2,1-3H3
InChIKeyWTMIIMRGXHFQJN-UHFFFAOYSA-N
XLogP5.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one (CID 155640214) is 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ncc2cc3c(nc21)c(I)c(C1CCOCC1)n3-c1ccc(F)cc1.
What is the InChIKey of 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one?
The InChIKey is WTMIIMRGXHFQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FIN4O2/c1-24(2,3)23(31)30-22-15(13-27-30)12-18-20(28-22)19(26)21(14-8-10-32-11-9-14)29(18)17-6-4-16(25)5-7-17/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one?
1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one has a molecular weight of 546.38 g/mol, XLogP of 5.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[10-(4-fluorophenyl)-12-iodo-11-(oxan-4-yl)-2,4,5,10-tetrazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7,11-pentaen-4-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 155640214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).