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

C26H22FN3O4S — CID 175131606

IUPACmethyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccccc2)c(F)c1C
InChIInChI=1S/C26H22FN3O4S/c1-12-14(9-11-17(20(12)27)34-13-6-4-3-5-7-13)26(30)15-8-10-16(28)22-18(15)19(21(29)24(26)31)23(35-22)25(32)33-2/h3-11,21H,28-30H2,1-2H3
InChIKeyHOXAYCQKCQMMNX-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.29
Rot. Bonds4

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

methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (PubChem CID 175131606) has the molecular formula C26H22FN3O4S and a molecular weight of 491.54 g/mol. Its IUPAC name is methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
PubChem CID175131606
Molecular FormulaC26H22FN3O4S
Molecular Weight491.54 g/mol
Exact Mass491.13
IUPAC Namemethyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate
SMILESCOC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccccc2)c(F)c1C
InChIInChI=1S/C26H22FN3O4S/c1-12-14(9-11-17(20(12)27)34-13-6-4-3-5-7-13)26(30)15-8-10-16(28)22-18(15)19(21(29)24(26)31)23(35-22)25(32)33-2/h3-11,21H,28-30H2,1-2H3
InChIKeyHOXAYCQKCQMMNX-UHFFFAOYSA-N
XLogP4.29
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-prop-2-enoylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131533
5,7,11-triamino-7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-(1-prop-2-enoylpyrrolidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131550
5,7,11-triamino-7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131574
5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methoxypropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131607
5,7,11-triamino-7-(2-fluoro-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131613
5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-methylsulfonylpropanoyl)piperidin-3-yl]-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175131630
5,7,11-triamino-N-[1-(2-fluoro-3-methylbut-2-enoyl)piperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134126
5,7,11-triamino-6-oxo-7-[4-phenoxy-2-(trifluoromethyl)phenyl]-N-(1-prop-2-enoylpiperidin-3-yl)-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134192
5,7,11-triamino-N-[(3S,4R)-4-fluoropyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134215
5,7,11-triamino-N-[(3R,5R)-5-fluoro-1-methylpiperidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134225
5,7,11-triamino-7-(2-fluoro-6-methyl-4-phenoxyphenyl)-N-(1-methylpiperidin-3-yl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134349
5,7,11-triamino-N-[(3S,4S)-4-fluoropyrrolidin-3-yl]-7-(2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 175134354

Frequently Asked Questions

What is the IUPAC name of methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The IUPAC name of methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate (CID 175131606) is methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate.
What is the SMILES notation for methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The canonical SMILES for methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is COC(=O)c1sc2c(N)ccc3c2c1C(N)C(=O)C3(N)c1ccc(Oc2ccccc2)c(F)c1C.
What is the InChIKey of methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
The InChIKey is HOXAYCQKCQMMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O4S/c1-12-14(9-11-17(20(12)27)34-13-6-4-3-5-7-13)26(30)15-8-10-16(28)22-18(15)19(21(29)24(26)31)23(35-22)25(32)33-2/h3-11,21H,28-30H2,1-2H3.
What are the key properties of methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate?
methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate has a molecular weight of 491.54 g/mol, XLogP of 4.29, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,7,11-triamino-7-(3-fluoro-2-methyl-4-phenoxyphenyl)-6-oxo-2-thiatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxylate is sourced from PubChem (CID 175131606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).