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]-4-imidazol-1-ylbutan-1-one

C39H42FN7O3 — CID 162766006

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]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C39H42FN7O3/c40-35-31(33-21-29(48)20-26-6-1-2-7-30(26)33)11-12-32-36(35)42-38(50-24-39-13-4-17-46(39)18-5-14-39)43-37(32)45-22-27-9-10-28(23-45)47(27)34(49)8-3-16-44-19-15-41-25-44/h1-2,6-7,11-12,15,19-21,25,27-28,48H,3-5,8-10,13-14,16-18,22-24H2
InChIKeyFFKYBTRGWYUCNP-UHFFFAOYSA-N
MW675.81 g/mol
LogP6.16
Rot. Bonds9

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]-4-imidazol-1-ylbutan-1-one

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]-4-imidazol-1-ylbutan-1-one (PubChem CID 162766006) has the molecular formula C39H42FN7O3 and a molecular weight of 675.81 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]-4-imidazol-1-ylbutan-1-one.

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]-4-imidazol-1-ylbutan-1-one
PubChem CID162766006
Molecular FormulaC39H42FN7O3
Molecular Weight675.81 g/mol
Exact Mass675.33
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]-4-imidazol-1-ylbutan-1-one
SMILESO=C(CCCn1ccnc1)N1C2CCC1CN(c1nc(OCC34CCCN3CCC4)nc3c(F)c(-c4cc(O)cc5ccccc45)ccc13)C2
InChIInChI=1S/C39H42FN7O3/c40-35-31(33-21-29(48)20-26-6-1-2-7-30(26)33)11-12-32-36(35)42-38(50-24-39-13-4-17-46(39)18-5-14-39)43-37(32)45-22-27-9-10-28(23-45)47(27)34(49)8-3-16-44-19-15-41-25-44/h1-2,6-7,11-12,15,19-21,25,27-28,48H,3-5,8-10,13-14,16-18,22-24H2
InChIKeyFFKYBTRGWYUCNP-UHFFFAOYSA-N
XLogP6.16
TPSA99.85 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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]-4-imidazol-1-ylbutan-1-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 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]-4-imidazol-1-ylbutan-1-one?
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]-4-imidazol-1-ylbutan-1-one (CID 162766006) 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]-4-imidazol-1-ylbutan-1-one.
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]-4-imidazol-1-ylbutan-1-one?
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]-4-imidazol-1-ylbutan-1-one is O=C(CCCn1ccnc1)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]-4-imidazol-1-ylbutan-1-one?
The InChIKey is FFKYBTRGWYUCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42FN7O3/c40-35-31(33-21-29(48)20-26-6-1-2-7-30(26)33)11-12-32-36(35)42-38(50-24-39-13-4-17-46(39)18-5-14-39)43-37(32)45-22-27-9-10-28(23-45)47(27)34(49)8-3-16-44-19-15-41-25-44/h1-2,6-7,11-12,15,19-21,25,27-28,48H,3-5,8-10,13-14,16-18,22-24H2.
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]-4-imidazol-1-ylbutan-1-one?
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]-4-imidazol-1-ylbutan-1-one has a molecular weight of 675.81 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-4-imidazol-1-ylbutan-1-one is sourced from PubChem (CID 162766006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).