3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide

C29H40FN3O5S — CID 3864332

About 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide

3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide (PubChem CID 3864332) has the molecular formula C29H40FN3O5S and a molecular weight of 561.72 g/mol. Its IUPAC name is 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
• PubChem CID: 3864332
• Molecular Formula: C29H40FN3O5S
• Molecular Weight: 561.72 g/mol
• Exact Mass: 561.27
• IUPAC Name: 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide
• SMILES: CC(C)CC(CO)NC(=O)CC1c2nc(NC(=O)c3cccc(F)c3)sc2CC2C(C)(CO)C(O)CCC12C
• InChI: InChI=1S/C29H40FN3O5S/c1-16(2)10-19(14-34)31-24(37)12-20-25-21(13-22-28(20,3)9-8-23(36)29(22,4)15-35)39-27(32-25)33-26(38)17-6-5-7-18(30)11-17/h5-7,11,16,19-20,22-23,34-36H,8-10,12-15H2,1-4H3,(H,31,37)(H,32,33,38)
• InChIKey: AMPABKJZNQEYRJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 131.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.72
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?

The IUPAC name of 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide (CID 3864332) is 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide.

What is the SMILES notation for 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?

The canonical SMILES for 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide is CC(C)CC(CO)NC(=O)CC1c2nc(NC(=O)c3cccc(F)c3)sc2CC2C(C)(CO)C(O)CCC12C.

What is the InChIKey of 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?

The InChIKey is AMPABKJZNQEYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40FN3O5S/c1-16(2)10-19(14-34)31-24(37)12-20-25-21(13-22-28(20,3)9-8-23(36)29(22,4)15-35)39-27(32-25)33-26(38)17-6-5-7-18(30)11-17/h5-7,11,16,19-20,22-23,34-36H,8-10,12-15H2,1-4H3,(H,31,37)(H,32,33,38).

What are the key properties of 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide?

3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide has a molecular weight of 561.72 g/mol, XLogP of 3.86, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[7-hydroxy-8-(hydroxymethyl)-4-[2-[(1-hydroxy-4-methylpentan-2-yl)amino]-2-oxoethyl]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]benzamide is sourced from PubChem (CID 3864332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).