N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

C25H17FN4O5S — CID 139436453

About N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide

N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (PubChem CID 139436453) has the molecular formula C25H17FN4O5S and a molecular weight of 504.50 g/mol. Its IUPAC name is N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• PubChem CID: 139436453
• Molecular Formula: C25H17FN4O5S
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.09
• IUPAC Name: N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide
• SMILES: O=C(NCc1cnc(-c2ccc(O)cc2F)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O
• InChI: InChI=1S/C25H17FN4O5S/c26-19-10-16(31)6-7-17(19)23-27-11-14(12-28-23)13-29-24(32)15-5-8-22-20(9-15)30-25(33)18-3-1-2-4-21(18)36(22,34)35/h1-12,31H,13H2,(H,29,32)(H,30,33)
• InChIKey: RHWPKJBRYVMBDZ-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 138.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The IUPAC name of N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide (CID 139436453) is N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide.

What is the SMILES notation for N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The canonical SMILES for N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is O=C(NCc1cnc(-c2ccc(O)cc2F)nc1)c1ccc2c(c1)NC(=O)c1ccccc1S2(=O)=O.

What is the InChIKey of N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

The InChIKey is RHWPKJBRYVMBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17FN4O5S/c26-19-10-16(31)6-7-17(19)23-27-11-14(12-28-23)13-29-24(32)15-5-8-22-20(9-15)30-25(33)18-3-1-2-4-21(18)36(22,34)35/h1-12,31H,13H2,(H,29,32)(H,30,33).

What are the key properties of N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide?

N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide has a molecular weight of 504.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-fluoro-4-hydroxyphenyl)pyrimidin-5-yl]methyl]-6,11,11-trioxo-5H-benzo[b][1,4]benzothiazepine-3-carboxamide is sourced from PubChem (CID 139436453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).