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

C37H39F2N5O4 — CID 176662225

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

4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (PubChem CID 176662225) has the molecular formula C37H39F2N5O4 and a molecular weight of 655.75 g/mol. Its IUPAC name is 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

Molecular Properties

• Compound Name: 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• PubChem CID: 176662225
• Molecular Formula: C37H39F2N5O4
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.30
• IUPAC Name: 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(C5CC5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C37H39F2N5O4/c1-3-25-28(38)10-7-22-16-24(45)17-26(30(22)25)32-31(39)33-27(18-40-32)34(43-14-15-47-20-36(2,46)19-43)42-35(41-33)48-21-37-11-4-6-29(37)44(13-5-12-37)23-8-9-23/h1,7,10,16-18,23,29,45-46H,4-6,8-9,11-15,19-21H2,2H3
• InChIKey: XVUDZXYCKWQADO-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 104.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol (CID 176662225) is 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol.

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

The canonical SMILES for 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCOCC(C)(O)C5)nc(OCC56CCCC5N(C5CC5)CCC6)nc4c3F)c12.

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

The InChIKey is XVUDZXYCKWQADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O4/c1-3-25-28(38)10-7-22-16-24(45)17-26(30(22)25)32-31(39)33-27(18-40-32)34(43-14-15-47-20-36(2,46)19-43)42-35(41-33)48-21-37-11-4-6-29(37)44(13-5-12-37)23-8-9-23/h1,7,10,16-18,23,29,45-46H,4-6,8-9,11-15,19-21H2,2H3.

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

4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol has a molecular weight of 655.75 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1-cyclopropyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-methyl-1,4-oxazepan-6-ol is sourced from PubChem (CID 176662225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).