5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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

C39H47F2N5O5 — CID 176662879

About 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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 176662879) has the molecular formula C39H47F2N5O5 and a molecular weight of 703.83 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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: 176662879
• Molecular Formula: C39H47F2N5O5
• Molecular Weight: 703.83 g/mol
• Exact Mass: 703.35
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(C5CC(OC)C5)CCC6)nc4c3F)c12
• InChI: InChI=1S/C39H47F2N5O5/c1-4-27-29(40)10-9-23-18-25(47)21-28(31(23)27)34-33(41)35-32(37(42-34)49-3)36(45-13-7-16-50-17-15-45)44-38(43-35)51-22-39-11-5-8-30(39)46(14-6-12-39)24-19-26(20-24)48-2/h9-10,18,21,24,26,30,47H,4-8,11-17,19-20,22H2,1-3H3
• InChIKey: VRDVRGLNERBPHG-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 102.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.83
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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 176662879) is 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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(-c3nc(OC)c4c(N5CCCOCC5)nc(OCC56CCCC5N(C5CC(OC)C5)CCC6)nc4c3F)c12.

What is the InChIKey of 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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 VRDVRGLNERBPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F2N5O5/c1-4-27-29(40)10-9-23-18-25(47)21-28(31(23)27)34-33(41)35-32(37(42-34)49-3)36(45-13-7-16-50-17-15-45)44-38(43-35)51-22-39-11-5-8-30(39)46(14-6-12-39)24-19-26(20-24)48-2/h9-10,18,21,24,26,30,47H,4-8,11-17,19-20,22H2,1-3H3.

What are the key properties of 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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 703.83 g/mol, XLogP of 6.82, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[[1-(3-methoxycyclobutyl)-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 176662879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).