4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H35F2N7O2 — CID 171792691

About 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171792691) has the molecular formula C37H35F2N7O2 and a molecular weight of 647.73 g/mol. Its IUPAC name is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171792691
• Molecular Formula: C37H35F2N7O2
• Molecular Weight: 647.73 g/mol
• Exact Mass: 647.28
• IUPAC Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C37H35F2N7O2/c1-4-26-30(39)8-5-21-9-25(47)10-27(32(21)26)28-11-31-33(29-18-44(3)43-34(28)29)35(45-16-23-6-7-24(17-45)40-23)42-36(41-31)48-19-37-12-20(2)14-46(37)15-22(38)13-37/h1,5,8-11,18,22-24,40,47H,2,6-7,12-17,19H2,3H3/t22-,23-,24+,37+/m0/s1
• InChIKey: UVDWYKBKOKMBCB-BUXQNIIZSA-N
• XLogP: 5.22
• TPSA: 91.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.73
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171792691) is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC[C@]56CC(=C)CN5C[C@@H](F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is UVDWYKBKOKMBCB-BUXQNIIZSA-N. The full InChI is InChI=1S/C37H35F2N7O2/c1-4-26-30(39)8-5-21-9-25(47)10-27(32(21)26)28-11-31-33(29-18-44(3)43-34(28)29)35(45-16-23-6-7-24(17-45)40-23)42-36(41-31)48-19-37-12-20(2)14-46(37)15-22(38)13-37/h1,5,8-11,18,22-24,40,47H,2,6-7,12-17,19H2,3H3/t22-,23-,24+,37+/m0/s1.

What are the key properties of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 647.73 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[[(2S,8R)-2-fluoro-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171792691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).