4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

C40H37FN6O3 — CID 164922794

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (PubChem CID 164922794) has the molecular formula C40H37FN6O3 and a molecular weight of 668.77 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• PubChem CID: 164922794
• Molecular Formula: C40H37FN6O3
• Molecular Weight: 668.77 g/mol
• Exact Mass: 668.29
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol
• SMILES: C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5[C@H]5c7ccccc7OCC5C6)nc4c3F)c12
• InChI: InChI=1S/C40H37FN6O3/c1-2-23-7-5-8-24-15-28(48)16-30(33(23)24)35-34(41)36-31(18-42-35)38(46-19-26-11-12-27(20-46)43-26)45-39(44-36)50-22-40-13-6-14-47(40)37-25(17-40)21-49-32-10-4-3-9-29(32)37/h1,3-5,7-10,15-16,18,25-27,37,43,48H,6,11-14,17,19-22H2/t25?,26?,27?,37-,40?/m1/s1
• InChIKey: WWQMPXWEQATUFK-JPZCBRGJSA-N
• XLogP: 5.98
• TPSA: 95.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.77
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol (CID 164922794) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is C#Cc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5[C@H]5c7ccccc7OCC5C6)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

The InChIKey is WWQMPXWEQATUFK-JPZCBRGJSA-N. The full InChI is InChI=1S/C40H37FN6O3/c1-2-23-7-5-8-24-15-28(48)16-30(33(23)24)35-34(41)36-31(18-42-35)38(46-19-26-11-12-27(20-46)43-26)45-39(44-36)50-22-40-13-6-14-47(40)37-25(17-40)21-49-32-10-4-3-9-29(32)37/h1,3-5,7-10,15-16,18,25-27,37,43,48H,6,11-14,17,19-22H2/t25?,26?,27?,37-,40?/m1/s1.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol has a molecular weight of 668.77 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(1R)-8-oxa-16-azatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6-trien-12-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynylnaphthalen-2-ol is sourced from PubChem (CID 164922794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).