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

C31H32FN5O3S — CID 175134349

IUPAC5,7,11-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
SMILESCc1cc(Oc2ccccc2)cc(F)c1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C31H32FN5O3S/c1-16-13-19(40-18-8-4-3-5-9-18)14-21(32)25(16)31(35)20-10-11-22(33)27-23(20)24(26(34)29(31)38)28(41-27)30(39)36-17-7-6-12-37(2)15-17/h3-5,8-11,13-14,17,26H,6-7,12,15,33-35H2,1-2H3,(H,36,39)
InChIKeyCCRHDGDZPQMXSW-UHFFFAOYSA-N
MW573.69 g/mol
LogP4.33
Rot. Bonds5

About 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

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 (PubChem CID 175134349) has the molecular formula C31H32FN5O3S and a molecular weight of 573.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7,11-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
PubChem CID175134349
Molecular FormulaC31H32FN5O3S
Molecular Weight573.69 g/mol
Exact Mass573.22
IUPAC Name5,7,11-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
SMILESCc1cc(Oc2ccccc2)cc(F)c1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23
InChIInChI=1S/C31H32FN5O3S/c1-16-13-19(40-18-8-4-3-5-9-18)14-21(32)25(16)31(35)20-10-11-22(33)27-23(20)24(26(34)29(31)38)28(41-27)30(39)36-17-7-6-12-37(2)15-17/h3-5,8-11,13-14,17,26H,6-7,12,15,33-35H2,1-2H3,(H,36,39)
InChIKeyCCRHDGDZPQMXSW-UHFFFAOYSA-N
XLogP4.33
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.69
LogP ≤ 54.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(Oc2ccccc2)cc(F)c1C1(N)C(=O)C(N)c2c(C(=O)NC3CCCN(C)C3)sc3c(N)ccc1c23.
What is the InChIKey of 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?
The InChIKey is CCRHDGDZPQMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O3S/c1-16-13-19(40-18-8-4-3-5-9-18)14-21(32)25(16)31(35)20-10-11-22(33)27-23(20)24(26(34)29(31)38)28(41-27)30(39)36-17-7-6-12-37(2)15-17/h3-5,8-11,13-14,17,26H,6-7,12,15,33-35H2,1-2H3,(H,36,39).
What are the key properties of 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?
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 has a molecular weight of 573.69 g/mol, XLogP of 4.33, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175134349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).