7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

C22H13ClFIN4O4S — CID 89322360

IUPAC7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2ncnc3c2c1NC(=O)N3c1cc(OCc2cccc(F)c2)c(CI)cc1Cl
InChIInChI=1S/C22H13ClFIN4O4S/c23-13-5-11(7-25)15(33-8-10-2-1-3-12(24)4-10)6-14(13)29-19-16-17(28-22(29)32)18(21(30)31)34-20(16)27-9-26-19/h1-6,9H,7-8H2,(H,28,32)(H,30,31)
InChIKeyXXKCRHPHQMZTDV-UHFFFAOYSA-N
MW610.79 g/mol
LogP6.38
Rot. Bonds6

About 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid

7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (PubChem CID 89322360) has the molecular formula C22H13ClFIN4O4S and a molecular weight of 610.79 g/mol. Its IUPAC name is 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
PubChem CID89322360
Molecular FormulaC22H13ClFIN4O4S
Molecular Weight610.79 g/mol
Exact Mass609.94
IUPAC Name7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid
SMILESO=C(O)c1sc2ncnc3c2c1NC(=O)N3c1cc(OCc2cccc(F)c2)c(CI)cc1Cl
InChIInChI=1S/C22H13ClFIN4O4S/c23-13-5-11(7-25)15(33-8-10-2-1-3-12(24)4-10)6-14(13)29-19-16-17(28-22(29)32)18(21(30)31)34-20(16)27-9-26-19/h1-6,9H,7-8H2,(H,28,32)(H,30,31)
InChIKeyXXKCRHPHQMZTDV-UHFFFAOYSA-N
XLogP6.38
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid 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 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The IUPAC name of 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid (CID 89322360) is 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid.
What is the SMILES notation for 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The canonical SMILES for 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is O=C(O)c1sc2ncnc3c2c1NC(=O)N3c1cc(OCc2cccc(F)c2)c(CI)cc1Cl.
What is the InChIKey of 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
The InChIKey is XXKCRHPHQMZTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClFIN4O4S/c23-13-5-11(7-25)15(33-8-10-2-1-3-12(24)4-10)6-14(13)29-19-16-17(28-22(29)32)18(21(30)31)34-20(16)27-9-26-19/h1-6,9H,7-8H2,(H,28,32)(H,30,31).
What are the key properties of 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid?
7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid has a molecular weight of 610.79 g/mol, XLogP of 6.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-chloro-5-[(3-fluorophenyl)methoxy]-4-(iodomethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylic acid is sourced from PubChem (CID 89322360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).