4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol

C39H49ClFN7O5 — CID 178162487

About 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162487) has the molecular formula C39H49ClFN7O5 and a molecular weight of 750.32 g/mol. Its IUPAC name is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162487
• Molecular Formula: C39H49ClFN7O5
• Molecular Weight: 750.32 g/mol
• Exact Mass: 749.35
• IUPAC Name: 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5(CCCOC5)C3)CCC4)nc(N3CCOCC(C)(O)C3)c12
• InChI: InChI=1S/C39H49ClFN7O5/c1-23-26(40)15-27-25(18-42-46-27)29(23)32-31(41)33-30(35(43-32)50-3)34(47-12-14-52-20-37(2,49)19-47)45-36(44-33)53-22-39-9-4-7-28(39)48(11-5-10-39)24-16-38(17-24)8-6-13-51-21-38/h15,18,24,28,49H,4-14,16-17,19-22H2,1-3H3,(H,42,46)
• InChIKey: VWRGNRAVJWOAHH-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.32
LogP ≤ 5	6.24
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-(6-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]-6-methyl-1,4-oxazepan-6-ol?

The IUPAC name of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol (CID 178162487) is 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol.

What is the SMILES notation for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol?

The canonical SMILES for 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2c(C)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CC5(CCCOC5)C3)CCC4)nc(N3CCOCC(C)(O)C3)c12.

What is the InChIKey of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol?

The InChIKey is VWRGNRAVJWOAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49ClFN7O5/c1-23-26(40)15-27-25(18-42-46-27)29(23)32-31(41)33-30(35(43-32)50-3)34(47-12-14-52-20-37(2,49)19-47)45-36(44-33)53-22-39-9-4-7-28(39)48(11-5-10-39)24-16-38(17-24)8-6-13-51-21-38/h15,18,24,28,49H,4-14,16-17,19-22H2,1-3H3,(H,42,46).

What are the key properties of 4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol?

4-[7-(6-chloro-5-methyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(6-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]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 750.32 g/mol, XLogP of 6.24, 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-(6-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]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).