5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid

C25H22FN3O4S — CID 175303243

IUPAC5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCc1c(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C25H22FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,18,20,22H,27-29H2,1H3,(H,31,32)
InChIKeyLPHXDDUDPCNESI-UHFFFAOYSA-N
MW479.53 g/mol
LogP3.26
Rot. Bonds4

About 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid

5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (PubChem CID 175303243) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid.

Molecular Properties

Compound Name5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
PubChem CID175303243
Molecular FormulaC25H22FN3O4S
Molecular Weight479.53 g/mol
Exact Mass479.13
IUPAC Name5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid
SMILESCc1c(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)ccc(Oc2ccccc2)c1F
InChIInChI=1S/C25H22FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,18,20,22H,27-29H2,1H3,(H,31,32)
InChIKeyLPHXDDUDPCNESI-UHFFFAOYSA-N
XLogP3.26
TPSA141.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 53.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-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 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The IUPAC name of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid (CID 175303243) is 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid.
What is the SMILES notation for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The canonical SMILES for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid is Cc1c(C2(N)C(=O)C(N)C3c4c2ccc(N)c4SC3C(=O)O)ccc(Oc2ccccc2)c1F.
What is the InChIKey of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
The InChIKey is LPHXDDUDPCNESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-11-13(8-10-16(19(11)26)33-12-5-3-2-4-6-12)25(29)14-7-9-15(27)21-17(14)18(20(28)23(25)30)22(34-21)24(31)32/h2-10,18,20,22H,27-29H2,1H3,(H,31,32).
What are the key properties of 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid?
5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid has a molecular weight of 479.53 g/mol, XLogP of 3.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-3-carboxylic acid is sourced from PubChem (CID 175303243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).