[(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol

C62H64F4N10O5 — CID 167120332

About [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol

[(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (PubChem CID 167120332) has the molecular formula C62H64F4N10O5 and a molecular weight of 1105.25 g/mol. Its IUPAC name is [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
• PubChem CID: 167120332
• Molecular Formula: C62H64F4N10O5
• Molecular Weight: 1105.25 g/mol
• Exact Mass: 1104.50
• IUPAC Name: [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol
• SMILES: OCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5c(C6CCC7(COc8nc(N9CCC[C@@H](CO)C9)c9cnc(-c%10cccc%11cccc(F)c%10%11)c(F)c9n8)CCCN67)ccc(F)c45)ncc23)CCCO1
• InChI: InChI=1S/C62H64F4N10O5/c63-46-15-2-11-38-10-1-13-42(49(38)46)53-51(65)55-44(29-67-53)57(73-23-4-9-37(31-73)33-77)71-60(70-55)81-36-62-21-7-27-76(62)48(18-22-62)40-16-17-47(64)50-41(40)12-3-14-43(50)54-52(66)56-45(30-68-54)58(74-24-8-28-79-39(32-74)34-78)72-59(69-56)80-35-61-19-5-25-75(61)26-6-20-61/h1-3,10-17,29-30,37,39,48,77-78H,4-9,18-28,31-36H2/t37-,39?,48?,62?/m1/s1
• InChIKey: UHUHOOUJCMBKOX-GTZCTBMUSA-N
• XLogP: 10.11
• TPSA: 158.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1105.25
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?

The IUPAC name of [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol (CID 167120332) is [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol.

What is the SMILES notation for [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?

The canonical SMILES for [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is OCC1CN(c2nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cccc5c(C6CCC7(COc8nc(N9CCC[C@@H](CO)C9)c9cnc(-c%10cccc%11cccc(F)c%10%11)c(F)c9n8)CCCN67)ccc(F)c45)ncc23)CCCO1.

What is the InChIKey of [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?

The InChIKey is UHUHOOUJCMBKOX-GTZCTBMUSA-N. The full InChI is InChI=1S/C62H64F4N10O5/c63-46-15-2-11-38-10-1-13-42(49(38)46)53-51(65)55-44(29-67-53)57(73-23-4-9-37(31-73)33-77)71-60(70-55)81-36-62-21-7-27-76(62)48(18-22-62)40-16-17-47(64)50-41(40)12-3-14-43(50)54-52(66)56-45(30-68-54)58(74-24-8-28-79-39(32-74)34-78)72-59(69-56)80-35-61-19-5-25-75(61)26-6-20-61/h1-3,10-17,29-30,37,39,48,77-78H,4-9,18-28,31-36H2/t37-,39?,48?,62?/m1/s1.

What are the key properties of [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol?

[(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol has a molecular weight of 1105.25 g/mol, XLogP of 10.11, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[8-fluoro-2-[[3-[4-fluoro-5-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[2-(hydroxymethyl)-1,4-oxazepan-4-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-1-yl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-yl]methanol is sourced from PubChem (CID 167120332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).