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

C38H34F3N5O3 — CID 171792696

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

4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171792696) has the molecular formula C38H34F3N5O3 and a molecular weight of 665.72 g/mol. Its IUPAC name is 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171792696
• Molecular Formula: C38H34F3N5O3
• Molecular Weight: 665.72 g/mol
• Exact Mass: 665.26
• IUPAC Name: 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C/C(=C\F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C38H34F3N5O3/c1-3-26-29(40)8-5-22-12-25(47)13-27(30(22)26)31-33(41)34-32(28-11-20(2)49-35(28)31)36(45-17-23-6-7-24(18-45)42-23)44-37(43-34)48-19-38-9-4-10-46(38)16-21(14-38)15-39/h1,5,8,11-13,15,23-24,42,47H,4,6-7,9-10,14,16-19H2,2H3/b21-15-/t23-,24+,38-/m0/s1
• InChIKey: RRBUHALEUNCSFQ-SHNQGFROSA-N
• XLogP: 6.88
• TPSA: 86.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.72
LogP ≤ 5	6.88
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-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171792696) is 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C/C(=C\F)C6)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cc(C)oc34)c12.

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

The InChIKey is RRBUHALEUNCSFQ-SHNQGFROSA-N. The full InChI is InChI=1S/C38H34F3N5O3/c1-3-26-29(40)8-5-22-12-25(47)13-27(30(22)26)31-33(41)34-32(28-11-20(2)49-35(28)31)36(45-17-23-6-7-24(18-45)42-23)44-37(43-34)48-19-38-9-4-10-46(38)16-21(14-38)15-39/h1,5,8,11-13,15,23-24,42,47H,4,6-7,9-10,14,16-19H2,2H3/b21-15-/t23-,24+,38-/m0/s1.

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

4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 665.72 g/mol, XLogP of 6.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-5-fluoro-3-[[(6Z,8S)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]-8-methylfuro[3,2-f]quinazolin-6-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171792696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).