4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C33H33F2N9O2 — CID 165163039

IUPAC4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5C[C@@H](n6cncn6)C(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H33F2N9O2/c34-20-11-33(6-3-7-43(33)13-20)16-46-32-40-30-25(12-37-29(28(30)35)24-10-22(45)8-19-4-1-2-5-23(19)24)31(41-32)42-14-21-9-27(26(15-42)39-21)44-18-36-17-38-44/h1-2,4-5,8,10,12,17-18,20-21,26-27,39,45H,3,6-7,9,11,13-16H2/t20-,21?,26?,27-,33+/m1/s1
InChIKeySLZJTEBMVJLDMC-JICYZBLYSA-N
MW625.68 g/mol
LogP4.03
Rot. Bonds6

About 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 165163039) has the molecular formula C33H33F2N9O2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID165163039
Molecular FormulaC33H33F2N9O2
Molecular Weight625.68 g/mol
Exact Mass625.27
IUPAC Name4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESOc1cc(-c2ncc3c(N4CC5C[C@@H](n6cncn6)C(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1
InChIInChI=1S/C33H33F2N9O2/c34-20-11-33(6-3-7-43(33)13-20)16-46-32-40-30-25(12-37-29(28(30)35)24-10-22(45)8-19-4-1-2-5-23(19)24)31(41-32)42-14-21-9-27(26(15-42)39-21)44-18-36-17-38-44/h1-2,4-5,8,10,12,17-18,20-21,26-27,39,45H,3,6-7,9,11,13-16H2/t20-,21?,26?,27-,33+/m1/s1
InChIKeySLZJTEBMVJLDMC-JICYZBLYSA-N
XLogP4.03
TPSA117.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 165163039) is 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is Oc1cc(-c2ncc3c(N4CC5C[C@@H](n6cncn6)C(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2ccccc2c1.
What is the InChIKey of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is SLZJTEBMVJLDMC-JICYZBLYSA-N. The full InChI is InChI=1S/C33H33F2N9O2/c34-20-11-33(6-3-7-43(33)13-20)16-46-32-40-30-25(12-37-29(28(30)35)24-10-22(45)8-19-4-1-2-5-23(19)24)31(41-32)42-14-21-9-27(26(15-42)39-21)44-18-36-17-38-44/h1-2,4-5,8,10,12,17-18,20-21,26-27,39,45H,3,6-7,9,11,13-16H2/t20-,21?,26?,27-,33+/m1/s1.
What are the key properties of 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 625.68 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-[(6R)-6-(1,2,4-triazol-1-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 165163039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).