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

C33H39ClFN7O5 — CID 176663054

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

(6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176663054) has the molecular formula C33H39ClFN7O5 and a molecular weight of 668.17 g/mol. Its IUPAC name is (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176663054
• Molecular Formula: C33H39ClFN7O5
• Molecular Weight: 668.17 g/mol
• Exact Mass: 667.27
• IUPAC Name: (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[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(OCC34CCCNC3(O)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12
• InChI: InChI=1S/C33H39ClFN7O5/c1-31(43)15-42(11-12-46-16-31)28-24-27(39-30(40-28)47-17-32-7-3-9-33(32,44)36-10-4-8-32)25(35)26(38-29(24)45-2)23-19-14-37-41-21(19)13-20(34)22(23)18-5-6-18/h13-14,18,36,43-44H,3-12,15-17H2,1-2H3,(H,37,41)/t31-,32?,33?/m0/s1
• InChIKey: OWAGOLKTGNISGU-OACPZOSXSA-N
• XLogP: 4.46
• TPSA: 150.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.17
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176663054) is (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

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

The canonical SMILES for (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[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(OCC34CCCNC3(O)CCC4)nc(N3CCOC[C@@](C)(O)C3)c12.

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

The InChIKey is OWAGOLKTGNISGU-OACPZOSXSA-N. The full InChI is InChI=1S/C33H39ClFN7O5/c1-31(43)15-42(11-12-46-16-31)28-24-27(39-30(40-28)47-17-32-7-3-9-33(32,44)36-10-4-8-32)25(35)26(38-29(24)45-2)23-19-14-37-41-21(19)13-20(34)22(23)18-5-6-18/h13-14,18,36,43-44H,3-12,15-17H2,1-2H3,(H,37,41)/t31-,32?,33?/m0/s1.

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

(6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 668.17 g/mol, XLogP of 4.46, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4-[2-[(7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(6-chloro-5-cyclopropyl-1H-indazol-4-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176663054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).