4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C39H39F6N7O2 — CID 178038328

About 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 178038328) has the molecular formula C39H39F6N7O2 and a molecular weight of 751.78 g/mol. Its IUPAC name is 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 178038328
• Molecular Formula: C39H39F6N7O2
• Molecular Weight: 751.78 g/mol
• Exact Mass: 751.31
• IUPAC Name: 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(N)c(/C=N/C)c4c(N5CC6CCC(C5)N6CCC(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
• InChI: InChI=1S/C39H39F6N7O2/c1-3-26-29(41)8-5-21-13-25(53)14-27(30(21)26)31-33(42)35-32(28(16-47-2)34(31)46)36(50-18-23-6-7-24(19-50)52(23)12-10-39(43,44)45)49-37(48-35)54-20-38-9-4-11-51(38)17-22(40)15-38/h1,5,8,13-14,16,22-24,53H,4,6-7,9-12,15,17-20,46H2,2H3/b47-16+/t22-,23?,24?,38+/m1/s1
• InChIKey: LKPXSYOHAQBHNE-MIUAJYEQSA-N
• XLogP: 6.61
• TPSA: 103.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.78
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 178038328) is 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(N)c(/C=N/C)c4c(N5CC6CCC(C5)N6CCC(F)(F)F)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12.

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

The InChIKey is LKPXSYOHAQBHNE-MIUAJYEQSA-N. The full InChI is InChI=1S/C39H39F6N7O2/c1-3-26-29(41)8-5-21-13-25(53)14-27(30(21)26)31-33(42)35-32(28(16-47-2)34(31)46)36(50-18-23-6-7-24(19-50)52(23)12-10-39(43,44)45)49-37(48-35)54-20-38-9-4-11-51(38)17-22(40)15-38/h1,5,8,13-14,16,22-24,53H,4,6-7,9-12,15,17-20,46H2,2H3/b47-16+/t22-,23?,24?,38+/m1/s1.

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

4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 751.78 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(methyliminomethyl)-4-[8-(3,3,3-trifluoropropyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 178038328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).