(6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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

C41H51ClFN7O5 — CID 176662987

About (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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

(6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 176662987) has the molecular formula C41H51ClFN7O5 and a molecular weight of 776.35 g/mol. Its IUPAC name is (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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: (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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: 176662987
• Molecular Formula: C41H51ClFN7O5
• Molecular Weight: 776.35 g/mol
• Exact Mass: 775.36
• IUPAC Name: (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CCC5(CC3)COC5)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C41H51ClFN7O5/c1-39(51)19-49(15-16-53-20-39)36-32-35(33(43)34(45-37(32)52-2)31-26-18-44-48-28(26)17-27(42)30(31)24-6-7-24)46-38(47-36)55-23-41-10-3-5-29(41)50(14-4-11-41)25-8-12-40(13-9-25)21-54-22-40/h17-18,24-25,29,51H,3-16,19-23H2,1-2H3,(H,44,48)/t29?,39-,41?/m0/s1
• InChIKey: HKTNAFUYQZBZDG-WCNUQYSTSA-N
• XLogP: 6.81
• TPSA: 130.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	776.35
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 176662987) is (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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(C3CC3)c(Cl)cc3[nH]ncc23)c(F)c2nc(OCC34CCCC3N(C3CCC5(CC3)COC5)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

What is the InChIKey of (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 HKTNAFUYQZBZDG-WCNUQYSTSA-N. The full InChI is InChI=1S/C41H51ClFN7O5/c1-39(51)19-49(15-16-53-20-39)36-32-35(33(43)34(45-37(32)52-2)31-26-18-44-48-28(26)17-27(42)30(31)24-6-7-24)46-38(47-36)55-23-41-10-3-5-29(41)50(14-4-11-41)25-8-12-40(13-9-25)21-54-22-40/h17-18,24-25,29,51H,3-16,19-23H2,1-2H3,(H,44,48)/t29?,39-,41?/m0/s1.

What are the key properties of (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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?

(6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 776.35 g/mol, XLogP of 6.81, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxy-2-[[1-(2-oxaspiro[3.5]nonan-7-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 176662987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).