4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C38H47ClFN7O6S — CID 176663176

About 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176663176) has the molecular formula C38H47ClFN7O6S and a molecular weight of 784.35 g/mol. Its IUPAC name is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176663176
• Molecular Formula: C38H47ClFN7O6S
• Molecular Weight: 784.35 g/mol
• Exact Mass: 783.30
• IUPAC Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5CS(=O)(=O)CC5C3)CCC4)nc(N3CCOCC(C)(O)C3)c12
• InChI: InChI=1S/C38H47ClFN7O6S/c1-21-26(39)14-27-25(15-41-45-27)29(21)32-31(40)33-30(35(42-32)51-3)34(46-10-11-52-19-37(2,48)18-46)44-36(43-33)53-20-38-7-4-6-28(38)47(9-5-8-38)24-12-22-16-54(49,50)17-23(22)13-24/h14-15,22-24,28,48H,4-13,16-20H2,1-3H3,(H,41,45)
• InChIKey: HONLCBIIRXIHRZ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 155.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	784.35
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176663176) is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5CS(=O)(=O)CC5C3)CCC4)nc(N3CCOCC(C)(O)C3)c12.

What is the InChIKey of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is HONLCBIIRXIHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClFN7O6S/c1-21-26(39)14-27-25(15-41-45-27)29(21)32-31(40)33-30(35(42-32)51-3)34(46-10-11-52-19-37(2,48)18-46)44-36(43-33)53-20-38-7-4-6-28(38)47(9-5-8-38)24-12-22-16-54(49,50)17-23(22)13-24/h14-15,22-24,28,48H,4-13,16-20H2,1-3H3,(H,41,45).

What are the key properties of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 784.35 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-2-[[1-(2,2-dioxo-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]thiophen-5-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176663176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).