7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C30H28FN5O5S — CID 130474771

About 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130474771) has the molecular formula C30H28FN5O5S and a molecular weight of 589.65 g/mol. Its IUPAC name is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130474771
• Molecular Formula: C30H28FN5O5S
• Molecular Weight: 589.65 g/mol
• Exact Mass: 589.18
• IUPAC Name: 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: Cc1c(N2C(=O)Nc3c(C(=O)NC4CCCN(C(=O)CCO)C4)sc4nccc2c34)ccc(Oc2ccccc2)c1F
• InChI: InChI=1S/C30H28FN5O5S/c1-17-20(9-10-22(25(17)31)41-19-7-3-2-4-8-19)36-21-11-13-32-29-24(21)26(34-30(36)40)27(42-29)28(39)33-18-6-5-14-35(16-18)23(38)12-15-37/h2-4,7-11,13,18,37H,5-6,12,14-16H2,1H3,(H,33,39)(H,34,40)
• InChIKey: CPADRJWJPOGIJJ-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 124.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.65
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474771) is 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is Cc1c(N2C(=O)Nc3c(C(=O)NC4CCCN(C(=O)CCO)C4)sc4nccc2c34)ccc(Oc2ccccc2)c1F.

What is the InChIKey of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is CPADRJWJPOGIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O5S/c1-17-20(9-10-22(25(17)31)41-19-7-3-2-4-8-19)36-21-11-13-32-29-24(21)26(34-30(36)40)27(42-29)28(39)33-18-6-5-14-35(16-18)23(38)12-15-37/h2-4,7-11,13,18,37H,5-6,12,14-16H2,1H3,(H,33,39)(H,34,40).

What are the key properties of 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 589.65 g/mol, XLogP of 5.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-fluoro-2-methyl-4-phenoxyphenyl)-N-[1-(3-hydroxypropanoyl)piperidin-3-yl]-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130474771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).