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

C40H39F4N5O3 — CID 178065335

About 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol (PubChem CID 178065335) has the molecular formula C40H39F4N5O3 and a molecular weight of 713.78 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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol
• PubChem CID: 178065335
• Molecular Formula: C40H39F4N5O3
• Molecular Weight: 713.78 g/mol
• Exact Mass: 713.30
• IUPAC Name: 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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(N5C[C@H]6CC[C@@H](C5)N6CCCF)c4c4cc(C)oc34)c12
• InChI: InChI=1S/C40H39F4N5O3/c1-3-28-31(43)9-6-23-15-27(50)16-29(32(23)28)33-35(44)36-34(30-14-22(2)52-37(30)33)38(47-19-25-7-8-26(20-47)49(25)13-5-11-41)46-39(45-36)51-21-40-10-4-12-48(40)18-24(42)17-40/h1,6,9,14-16,24-26,50H,4-5,7-8,10-13,17-21H2,2H3/t24-,25-,26+,40+/m1/s1
• InChIKey: SBSUYHZFQMMTTC-VTRRSNHNSA-N
• XLogP: 7.44
• TPSA: 78.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.78
LogP ≤ 5	7.44
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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol (CID 178065335) is 5-ethynyl-6-fluoro-4-[5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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(N5C[C@H]6CC[C@@H](C5)N6CCCF)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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol?

The InChIKey is SBSUYHZFQMMTTC-VTRRSNHNSA-N. The full InChI is InChI=1S/C40H39F4N5O3/c1-3-28-31(43)9-6-23-15-27(50)16-29(32(23)28)33-35(44)36-34(30-14-22(2)52-37(30)33)38(47-19-25-7-8-26(20-47)49(25)13-5-11-41)46-39(45-36)51-21-40-10-4-12-48(40)18-24(42)17-40/h1,6,9,14-16,24-26,50H,4-5,7-8,10-13,17-21H2,2H3/t24-,25-,26+,40+/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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol has a molecular weight of 713.78 g/mol, XLogP of 7.44, 8 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]-1-[(1S,5R)-8-(3-fluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-methylfuro[3,2-f]quinazolin-6-yl]naphthalen-2-ol is sourced from PubChem (CID 178065335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).