4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol

C37H32F2N6O2 — CID 171590872

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol (PubChem CID 171590872) has the molecular formula C37H32F2N6O2 and a molecular weight of 630.70 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol
• PubChem CID: 171590872
• Molecular Formula: C37H32F2N6O2
• Molecular Weight: 630.70 g/mol
• Exact Mass: 630.26
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol
• SMILES: C#Cc1cccc2c(O)ccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5Cc5c(F)cccc56)nc4c3F)c12
• InChI: InChI=1S/C37H32F2N6O2/c1-2-21-6-3-7-24-30(46)13-12-25(31(21)24)33-32(39)34-26(16-40-33)35(44-17-22-10-11-23(18-44)41-22)43-36(42-34)47-20-37-14-5-15-45(37)19-27-28(37)8-4-9-29(27)38/h1,3-4,6-9,12-13,16,22-23,41,46H,5,10-11,14-15,17-20H2/t22-,23+,37?
• InChIKey: RHQKANIZBMPUFZ-XEXVWXOQSA-N
• XLogP: 5.63
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol (CID 171590872) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol is C#Cc1cccc2c(O)ccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5Cc5c(F)cccc56)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol?

The InChIKey is RHQKANIZBMPUFZ-XEXVWXOQSA-N. The full InChI is InChI=1S/C37H32F2N6O2/c1-2-21-6-3-7-24-30(46)13-12-25(31(21)24)33-32(39)34-26(16-40-33)35(44-17-22-10-11-23(18-44)41-22)43-36(42-34)47-20-37-14-5-15-45(37)19-27-28(37)8-4-9-29(27)38/h1,3-4,6-9,12-13,16,22-23,41,46H,5,10-11,14-15,17-20H2/t22-,23+,37?.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol has a molecular weight of 630.70 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(6-fluoro-1,2,3,5-tetrahydropyrrolo[2,1-a]isoindol-9b-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-1-ol is sourced from PubChem (CID 171590872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).