3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

C22H16FIN4O3S — CID 89322298

IUPAC3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCOc1ccc(-c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(CI)c2)cc1OC
InChIInChI=1S/C22H16FIN4O3S/c1-30-15-6-3-11(8-16(15)31-2)19-18-17-20(25-10-26-21(17)32-19)28(22(29)27-18)13-4-5-14(23)12(7-13)9-24/h3-8,10H,9H2,1-2H3,(H,27,29)
InChIKeyWUJDSJPVXVYSRN-UHFFFAOYSA-N
MW562.36 g/mol
LogP6.13
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one

3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (PubChem CID 89322298) has the molecular formula C22H16FIN4O3S and a molecular weight of 562.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID89322298
Molecular FormulaC22H16FIN4O3S
Molecular Weight562.36 g/mol
Exact Mass562.00
IUPAC Name3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESCOc1ccc(-c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(CI)c2)cc1OC
InChIInChI=1S/C22H16FIN4O3S/c1-30-15-6-3-11(8-16(15)31-2)19-18-17-20(25-10-26-21(17)32-19)28(22(29)27-18)13-4-5-14(23)12(7-13)9-24/h3-8,10H,9H2,1-2H3,(H,27,29)
InChIKeyWUJDSJPVXVYSRN-UHFFFAOYSA-N
XLogP6.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.36
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 89322298) is 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is COc1ccc(-c2sc3ncnc4c3c2NC(=O)N4c2ccc(F)c(CI)c2)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
The InChIKey is WUJDSJPVXVYSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FIN4O3S/c1-30-15-6-3-11(8-16(15)31-2)19-18-17-20(25-10-26-21(17)32-19)28(22(29)27-18)13-4-5-14(23)12(7-13)9-24/h3-8,10H,9H2,1-2H3,(H,27,29).
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one has a molecular weight of 562.36 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-[4-fluoro-3-(iodomethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is sourced from PubChem (CID 89322298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).