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

C30H30FN5O3S — CID 175131613

IUPAC5,7,11-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
SMILESCN1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2F)C1
InChIInChI=1S/C30H30FN5O3S/c1-36-13-5-6-16(15-36)35-29(38)27-24-23-20(11-12-22(32)26(23)40-27)30(34,28(37)25(24)33)19-10-9-18(14-21(19)31)39-17-7-3-2-4-8-17/h2-4,7-12,14,16,25H,5-6,13,15,32-34H2,1H3,(H,35,38)
InChIKeyUJNLPIHIYNPMLZ-UHFFFAOYSA-N
MW559.67 g/mol
LogP4.02
Rot. Bonds5

About 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

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 (PubChem CID 175131613) has the molecular formula C30H30FN5O3S and a molecular weight of 559.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5,7,11-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
PubChem CID175131613
Molecular FormulaC30H30FN5O3S
Molecular Weight559.67 g/mol
Exact Mass559.21
IUPAC Name5,7,11-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
SMILESCN1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2F)C1
InChIInChI=1S/C30H30FN5O3S/c1-36-13-5-6-16(15-36)35-29(38)27-24-23-20(11-12-22(32)26(23)40-27)30(34,28(37)25(24)33)19-10-9-18(14-21(19)31)39-17-7-3-2-4-8-17/h2-4,7-12,14,16,25H,5-6,13,15,32-34H2,1H3,(H,35,38)
InChIKeyUJNLPIHIYNPMLZ-UHFFFAOYSA-N
XLogP4.02
TPSA136.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.02
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-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-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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCCC(NC(=O)c2sc3c(N)ccc4c3c2C(N)C(=O)C4(N)c2ccc(Oc3ccccc3)cc2F)C1.
What is the InChIKey of 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?
The InChIKey is UJNLPIHIYNPMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O3S/c1-36-13-5-6-16(15-36)35-29(38)27-24-23-20(11-12-22(32)26(23)40-27)30(34,28(37)25(24)33)19-10-9-18(14-21(19)31)39-17-7-3-2-4-8-17/h2-4,7-12,14,16,25H,5-6,13,15,32-34H2,1H3,(H,35,38).
What are the key properties of 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?
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 has a molecular weight of 559.67 g/mol, XLogP of 4.02, 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-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 175131613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).