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

C20H12FIN4OS — CID 89322297

IUPAC7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESO=C1Nc2c(-c3ccccc3)sc3ncnc(c23)N1c1ccc(F)c(CI)c1
InChIInChI=1S/C20H12FIN4OS/c21-14-7-6-13(8-12(14)9-22)26-18-15-16(25-20(26)27)17(11-4-2-1-3-5-11)28-19(15)24-10-23-18/h1-8,10H,9H2,(H,25,27)
InChIKeyHJIGRJQLKFFJDZ-UHFFFAOYSA-N
MW502.31 g/mol
LogP6.12
Rot. Bonds3

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

7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 89322297) has the molecular formula C20H12FIN4OS and a molecular weight of 502.31 g/mol. Its IUPAC name is 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 Name7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
PubChem CID89322297
Molecular FormulaC20H12FIN4OS
Molecular Weight502.31 g/mol
Exact Mass501.98
IUPAC Name7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one
SMILESO=C1Nc2c(-c3ccccc3)sc3ncnc(c23)N1c1ccc(F)c(CI)c1
InChIInChI=1S/C20H12FIN4OS/c21-14-7-6-13(8-12(14)9-22)26-18-15-16(25-20(26)27)17(11-4-2-1-3-5-11)28-19(15)24-10-23-18/h1-8,10H,9H2,(H,25,27)
InChIKeyHJIGRJQLKFFJDZ-UHFFFAOYSA-N
XLogP6.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.31
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one (CID 89322297) is 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one is O=C1Nc2c(-c3ccccc3)sc3ncnc(c23)N1c1ccc(F)c(CI)c1.
What is the InChIKey of 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 HJIGRJQLKFFJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12FIN4OS/c21-14-7-6-13(8-12(14)9-22)26-18-15-16(25-20(26)27)17(11-4-2-1-3-5-11)28-19(15)24-10-23-18/h1-8,10H,9H2,(H,25,27).
What are the key properties of 7-[4-fluoro-3-(iodomethyl)phenyl]-3-phenyl-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-6-one?
7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 502.31 g/mol, XLogP of 6.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-fluoro-3-(iodomethyl)phenyl]-3-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 89322297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).