5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C40H49F2N5O4 — CID 178162293

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 178162293) has the molecular formula C40H49F2N5O4 and a molecular weight of 701.86 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 178162293
• Molecular Formula: C40H49F2N5O4
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.38
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5(C)CC(OC)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C40H49F2N5O4/c1-4-28-31(41)10-9-25-18-26(48)19-29(33(25)28)35-34(42)36-30(22-43-35)37(46-14-7-16-50-17-15-46)45-38(44-36)51-24-40-11-5-8-32(40)47(13-6-12-40)23-39(2)20-27(21-39)49-3/h9-10,18-19,22,27,32,48H,4-8,11-17,20-21,23-24H2,1-3H3
• InChIKey: BMLITPASZXBARQ-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 178162293) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCOCC5)nc(OCC56CCCC5N(CC5(C)CC(OC)C5)CCC6)nc4c3F)c12.

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

The InChIKey is BMLITPASZXBARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49F2N5O4/c1-4-28-31(41)10-9-25-18-26(48)19-29(33(25)28)35-34(42)36-30(22-43-35)37(46-14-7-16-50-17-15-46)45-38(44-36)51-24-40-11-5-8-32(40)47(13-6-12-40)23-39(2)20-27(21-39)49-3/h9-10,18-19,22,27,32,48H,4-8,11-17,20-21,23-24H2,1-3H3.

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

5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 701.86 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[1-[(3-methoxy-1-methylcyclobutyl)methyl]-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-4-(1,4-oxazepan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 178162293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).