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

C30H37F3N6O2 — CID 175934631

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

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol (PubChem CID 175934631) has the molecular formula C30H37F3N6O2 and a molecular weight of 570.66 g/mol. Its IUPAC name is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol.

Molecular Properties

• Compound Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol
• PubChem CID: 175934631
• Molecular Formula: C30H37F3N6O2
• Molecular Weight: 570.66 g/mol
• Exact Mass: 570.29
• IUPAC Name: 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol
• SMILES: CC(C)C1(N2C[C@H]3CC[C@@H](C2)N3)CC(c2ncc3cnc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)=C(O)C=C1F
• InChI: InChI=1S/C30H37F3N6O2/c1-17(2)30(39-14-20-4-5-21(15-39)36-20)10-22(23(40)8-24(30)32)27-25(33)26-18(11-34-27)12-35-28(37-26)41-16-29-6-3-7-38(29)13-19(31)9-29/h8,11-12,17,19-21,36,40H,3-7,9-10,13-16H2,1-2H3/t19-,20-,21+,29+,30?/m1/s1
• InChIKey: LZMIVFYCRJSQFE-SUSXLURDSA-N
• XLogP: 4.48
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.66
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol?

The IUPAC name of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol (CID 175934631) is 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol.

What is the SMILES notation for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol?

The canonical SMILES for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol is CC(C)C1(N2C[C@H]3CC[C@@H](C2)N3)CC(c2ncc3cnc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)=C(O)C=C1F.

What is the InChIKey of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol?

The InChIKey is LZMIVFYCRJSQFE-SUSXLURDSA-N. The full InChI is InChI=1S/C30H37F3N6O2/c1-17(2)30(39-14-20-4-5-21(15-39)36-20)10-22(23(40)8-24(30)32)27-25(33)26-18(11-34-27)12-35-28(37-26)41-16-29-6-3-7-38(29)13-19(31)9-29/h8,11-12,17,19-21,36,40H,3-7,9-10,13-16H2,1-2H3/t19-,20-,21+,29+,30?/m1/s1.

What are the key properties of 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol?

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol has a molecular weight of 570.66 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-2-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-4-propan-2-ylcyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 175934631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).