4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

C40H50F2N6O5 — CID 178162194

About 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol

4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 178162194) has the molecular formula C40H50F2N6O5 and a molecular weight of 732.87 g/mol. Its IUPAC name is 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 178162194
• Molecular Formula: C40H50F2N6O5
• Molecular Weight: 732.87 g/mol
• Exact Mass: 732.38
• IUPAC Name: 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCC3N(C3CC(C(C)(C)N)C3)CCC4)nc(N3CCOCC(C)(O)C3)c12
• InChI: InChI=1S/C40H50F2N6O5/c1-38(2,43)24-17-25(18-24)48-13-7-12-40(11-6-10-29(40)48)22-53-37-45-34-31(35(46-37)47-14-15-52-21-39(3,50)20-47)36(51-4)44-33(32(34)42)27-19-26(49)16-23-8-5-9-28(41)30(23)27/h5,8-9,16,19,24-25,29,49-50H,6-7,10-15,17-18,20-22,43H2,1-4H3
• InChIKey: IXFCTKINYXSYTI-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 139.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	732.87
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 178162194) is 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

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

The canonical SMILES for 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is COc1nc(-c2cc(O)cc3cccc(F)c23)c(F)c2nc(OCC34CCCC3N(C3CC(C(C)(C)N)C3)CCC4)nc(N3CCOCC(C)(O)C3)c12.

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

The InChIKey is IXFCTKINYXSYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50F2N6O5/c1-38(2,43)24-17-25(18-24)48-13-7-12-40(11-6-10-29(40)48)22-53-37-45-34-31(35(46-37)47-14-15-52-21-39(3,50)20-47)36(51-4)44-33(32(34)42)27-19-26(49)16-23-8-5-9-28(41)30(23)27/h5,8-9,16,19,24-25,29,49-50H,6-7,10-15,17-18,20-22,43H2,1-4H3.

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

4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 732.87 g/mol, XLogP of 5.95, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-[3-(2-aminopropan-2-yl)cyclobutyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-7-(8-fluoro-3-hydroxynaphthalen-1-yl)-5-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 178162194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).