4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane

C40H53ClFN7O5 — CID 176662891

About 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane (PubChem CID 176662891) has the molecular formula C40H53ClFN7O5 and a molecular weight of 766.36 g/mol. Its IUPAC name is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane.

Molecular Properties

• Compound Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane
• PubChem CID: 176662891
• Molecular Formula: C40H53ClFN7O5
• Molecular Weight: 766.36 g/mol
• Exact Mass: 765.38
• IUPAC Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane
• SMILES: CC.COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5(CCOCC5)C3)CCC4)nc(N3CCOCC(O)C3)c12
• InChI: InChI=1S/C38H47ClFN7O5.C2H6/c1-22-26(39)15-27-25(18-41-45-27)29(22)32-31(40)33-30(35(42-32)49-2)34(46-11-14-51-20-24(48)19-46)44-36(43-33)52-21-38-6-3-5-28(38)47(10-4-7-38)23-16-37(17-23)8-12-50-13-9-37;1-2/h15,18,23-24,28,48H,3-14,16-17,19-21H2,1-2H3,(H,41,45);1-2H3
• InChIKey: CNTDGQUFQHSXDU-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	766.36
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane?

The IUPAC name of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane (CID 176662891) is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane.

What is the SMILES notation for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane?

The canonical SMILES for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane is CC.COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5(CCOCC5)C3)CCC4)nc(N3CCOCC(O)C3)c12.

What is the InChIKey of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane?

The InChIKey is CNTDGQUFQHSXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClFN7O5.C2H6/c1-22-26(39)15-27-25(18-41-45-27)29(22)32-31(40)33-30(35(42-32)49-2)34(46-11-14-51-20-24(48)19-46)44-36(43-33)52-21-38-6-3-5-28(38)47(10-4-7-38)23-16-37(17-23)8-12-50-13-9-37;1-2/h15,18,23-24,28,48H,3-14,16-17,19-21H2,1-2H3,(H,41,45);1-2H3.

What are the key properties of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane?

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane has a molecular weight of 766.36 g/mol, XLogP of 6.87, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(7-oxaspiro[3.5]nonan-2-yl)-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1,4-oxazepan-6-ol;ethane is sourced from PubChem (CID 176662891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).