4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

C37H39FN6O5 — CID 162765772

IUPAC4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)CO1
InChIInChI=1S/C37H39FN6O5/c38-32-28(30-17-26(45)15-22-5-1-2-6-27(22)30)9-10-29-33(32)40-35(49-21-37-11-3-13-43(37)14-4-12-37)41-34(29)42-18-24-7-8-25(19-42)44(24)31(46)16-23-20-48-36(47)39-23/h1-2,5-6,9-10,15,17,23-25,45H,3-4,7-8,11-14,16,18-21H2,(H,39,47)
InChIKeyQWJINUOVFJALDV-UHFFFAOYSA-N
MW666.75 g/mol
LogP4.98
Rot. Bonds7

About 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one

4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (PubChem CID 162765772) has the molecular formula C37H39FN6O5 and a molecular weight of 666.75 g/mol. Its IUPAC name is 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
PubChem CID162765772
Molecular FormulaC37H39FN6O5
Molecular Weight666.75 g/mol
Exact Mass666.30
IUPAC Name4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
SMILESO=C1NC(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)CO1
InChIInChI=1S/C37H39FN6O5/c38-32-28(30-17-26(45)15-22-5-1-2-6-27(22)30)9-10-29-33(32)40-35(49-21-37-11-3-13-43(37)14-4-12-37)41-34(29)42-18-24-7-8-25(19-42)44(24)31(46)16-23-20-48-36(47)39-23/h1-2,5-6,9-10,15,17,23-25,45H,3-4,7-8,11-14,16,18-21H2,(H,39,47)
InChIKeyQWJINUOVFJALDV-UHFFFAOYSA-N
XLogP4.98
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.75
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2R,4R,7aS)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369733
4-(4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-{[(2S,4S,7aR)-2-fluorotetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidin-7-yl)naphthalen-2-ol
CID 162369734
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethyl-6-fluoronaphthalen-2-ol
CID 156124864
4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(fluoromethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 156125243
8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-hydroxynaphthalen-1-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166628526
US11453683, Example 327
CID 156125099
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 165163004
US11453683, Example 109
CID 156124696
Mirati-282
CID 156124725
US11453683, Example 314
CID 156124730
US11453683, Example 259
CID 156124940
US11453683, Example 367
CID 156125058

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one (CID 162765772) is 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is O=C1NC(CC(=O)N2C3CCC2CN(c2nc(OCC45CCCN4CCC5)nc4c(F)c(-c5cc(O)cc6ccccc56)ccc24)C3)CO1.
What is the InChIKey of 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
The InChIKey is QWJINUOVFJALDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN6O5/c38-32-28(30-17-26(45)15-22-5-1-2-6-27(22)30)9-10-29-33(32)40-35(49-21-37-11-3-13-43(37)14-4-12-37)41-34(29)42-18-24-7-8-25(19-42)44(24)31(46)16-23-20-48-36(47)39-23/h1-2,5-6,9-10,15,17,23-25,45H,3-4,7-8,11-14,16,18-21H2,(H,39,47).
What are the key properties of 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one?
4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one has a molecular weight of 666.75 g/mol, XLogP of 4.98, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 162765772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).