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

C34H36FN5O5S — CID 175131607

IUPAC5,7,11-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
SMILESCOCCC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)c(F)c2C)C1
InChIInChI=1S/C34H36FN5O5S/c1-18-21(11-13-24(28(18)35)45-20-8-4-3-5-9-20)34(38)22-10-12-23(36)30-26(22)27(29(37)32(34)42)31(46-30)33(43)39-19-7-6-15-40(17-19)25(41)14-16-44-2/h3-5,8-13,19,29H,6-7,14-17,36-38H2,1-2H3,(H,39,43)
InChIKeyVTAJSLBXAKGQQI-UHFFFAOYSA-N
MW645.76 g/mol
LogP4.27
Rot. Bonds8

About 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

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 (PubChem CID 175131607) has the molecular formula C34H36FN5O5S and a molecular weight of 645.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7,11-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
PubChem CID175131607
Molecular FormulaC34H36FN5O5S
Molecular Weight645.76 g/mol
Exact Mass645.24
IUPAC Name5,7,11-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
SMILESCOCCC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)c(F)c2C)C1
InChIInChI=1S/C34H36FN5O5S/c1-18-21(11-13-24(28(18)35)45-20-8-4-3-5-9-20)34(38)22-10-12-23(36)30-26(22)27(29(37)32(34)42)31(46-30)33(43)39-19-7-6-15-40(17-19)25(41)14-16-44-2/h3-5,8-13,19,29H,6-7,14-17,36-38H2,1-2H3,(H,39,43)
InChIKeyVTAJSLBXAKGQQI-UHFFFAOYSA-N
XLogP4.27
TPSA163.00 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.76
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCCC(=O)N1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)c(F)c2C)C1.
What is the InChIKey of 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?
The InChIKey is VTAJSLBXAKGQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36FN5O5S/c1-18-21(11-13-24(28(18)35)45-20-8-4-3-5-9-20)34(38)22-10-12-23(36)30-26(22)27(29(37)32(34)42)31(46-30)33(43)39-19-7-6-15-40(17-19)25(41)14-16-44-2/h3-5,8-13,19,29H,6-7,14-17,36-38H2,1-2H3,(H,39,43).
What are the key properties of 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?
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 has a molecular weight of 645.76 g/mol, XLogP of 4.27, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175131607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).