1-[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-(1H-imidazol-5-yl)ethanone

C37H38FN7O3 — CID 162765846

IUPAC1-[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-(1H-imidazol-5-yl)ethanone
SMILESO=C(Cc1cnc[nH]1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C37H38FN7O3/c38-33-29(31-17-27(46)15-23-5-1-2-6-28(23)31)9-10-30-34(33)41-36(48-21-37-11-3-13-44(37)14-4-12-37)42-35(30)43-19-25-7-8-26(20-43)45(25)32(47)16-24-18-39-22-40-24/h1-2,5-6,9-10,15,17-18,22,25-26,46H,3-4,7-8,11-14,16,19-21H2,(H,39,40)
InChIKeyRZIGFQPGGWSYNT-UHFFFAOYSA-N
MW647.76 g/mol
LogP5.45
Rot. Bonds7

About 1-[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-(1H-imidazol-5-yl)ethanone

1-[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-(1H-imidazol-5-yl)ethanone (PubChem CID 162765846) has the molecular formula C37H38FN7O3 and a molecular weight of 647.76 g/mol. Its IUPAC name is 1-[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-(1H-imidazol-5-yl)ethanone.

Molecular Properties

Compound Name1-[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-(1H-imidazol-5-yl)ethanone
PubChem CID162765846
Molecular FormulaC37H38FN7O3
Molecular Weight647.76 g/mol
Exact Mass647.30
IUPAC Name1-[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-(1H-imidazol-5-yl)ethanone
SMILESO=C(Cc1cnc[nH]1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C37H38FN7O3/c38-33-29(31-17-27(46)15-23-5-1-2-6-28(23)31)9-10-30-34(33)41-36(48-21-37-11-3-13-44(37)14-4-12-37)42-35(30)43-19-25-7-8-26(20-43)45(25)32(47)16-24-18-39-22-40-24/h1-2,5-6,9-10,15,17-18,22,25-26,46H,3-4,7-8,11-14,16,19-21H2,(H,39,40)
InChIKeyRZIGFQPGGWSYNT-UHFFFAOYSA-N
XLogP5.45
TPSA110.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.76
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[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-(1H-imidazol-5-yl)ethanone 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-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 156124898
4-(4-((1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-((tetrahydro-1H-pyrrolizin-7a(5H)-yl)methoxy)pyrido[4,3-d]pyrimidin-7-yl)-5-ethynylnaphthalen-2-ol
CID 156124936
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
Mrtx-EX185
CID 163322337
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

Frequently Asked Questions

What is the IUPAC name of 1-[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-(1H-imidazol-5-yl)ethanone?
The IUPAC name of 1-[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-(1H-imidazol-5-yl)ethanone (CID 162765846) is 1-[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-(1H-imidazol-5-yl)ethanone.
What is the SMILES notation for 1-[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-(1H-imidazol-5-yl)ethanone?
The canonical SMILES for 1-[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-(1H-imidazol-5-yl)ethanone is O=C(Cc1cnc[nH]1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2.
What is the InChIKey of 1-[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-(1H-imidazol-5-yl)ethanone?
The InChIKey is RZIGFQPGGWSYNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38FN7O3/c38-33-29(31-17-27(46)15-23-5-1-2-6-28(23)31)9-10-30-34(33)41-36(48-21-37-11-3-13-44(37)14-4-12-37)42-35(30)43-19-25-7-8-26(20-43)45(25)32(47)16-24-18-39-22-40-24/h1-2,5-6,9-10,15,17-18,22,25-26,46H,3-4,7-8,11-14,16,19-21H2,(H,39,40).
What are the key properties of 1-[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-(1H-imidazol-5-yl)ethanone?
1-[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-(1H-imidazol-5-yl)ethanone has a molecular weight of 647.76 g/mol, XLogP of 5.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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-(1H-imidazol-5-yl)ethanone is sourced from PubChem (CID 162765846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).