5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol

C38H36F3N5O3 — CID 178038333

About 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol (PubChem CID 178038333) has the molecular formula C38H36F3N5O3 and a molecular weight of 667.73 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol
• PubChem CID: 178038333
• Molecular Formula: C38H36F3N5O3
• Molecular Weight: 667.73 g/mol
• Exact Mass: 667.28
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C38H36F3N5O3/c1-4-26-29(40)9-6-21-13-25(47)14-27(30(21)26)31-33(41)34-32(28-12-20(2)49-35(28)31)36(45-17-23-7-8-24(18-45)44(23)3)43-37(42-34)48-19-38-10-5-11-46(38)16-22(39)15-38/h1,6,9,12-14,22-24,47H,5,7-8,10-11,15-19H2,2-3H3/t22-,23?,24?,38+/m1/s1
• InChIKey: FAXMIQBJUPLRBM-WOTLPFMASA-N
• XLogP: 6.71
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.73
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
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 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The IUPAC name of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol (CID 178038333) is 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol.

What is the SMILES notation for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CC6CCC(C5)N6C)c4c4cc(C)oc34)c12.

What is the InChIKey of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The InChIKey is FAXMIQBJUPLRBM-WOTLPFMASA-N. The full InChI is InChI=1S/C38H36F3N5O3/c1-4-26-29(40)9-6-21-13-25(47)14-27(30(21)26)31-33(41)34-32(28-12-20(2)49-35(28)31)36(45-17-23-7-8-24(18-45)44(23)3)43-37(42-34)48-19-38-10-5-11-46(38)16-22(39)15-38/h1,6,9,12-14,22-24,47H,5,7-8,10-11,15-19H2,2-3H3/t22-,23?,24?,38+/m1/s1.

What are the key properties of 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol has a molecular weight of 667.73 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-methyl-1-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)furo[3,2-f]quinazolin-6-yl]naphthalen-2-ol is sourced from PubChem (CID 178038333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).