4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H38F2N6O2 — CID 176943450

About 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 176943450) has the molecular formula C36H38F2N6O2 and a molecular weight of 624.74 g/mol. Its IUPAC name is 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 176943450
• Molecular Formula: C36H38F2N6O2
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.30
• IUPAC Name: 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNC3CCC3)CCC4)c12
• InChI: InChI=1S/C36H38F2N6O2/c1-2-25-27(37)12-11-21-17-24(45)18-26(29(21)25)32-31(38)33-30-28(41-32)10-4-9-23(19-39-22-7-3-8-22)40-34(30)43-35(42-33)46-20-36-13-5-15-44(36)16-6-14-36/h1,11-12,17-18,22-23,39,45H,3-10,13-16,19-20H2,(H,40,42,43)
• InChIKey: NIBAXOXCLCFDKI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 95.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
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-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 176943450) is 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc4c5c(nc(OCC67CCCN6CCC7)nc5c3F)NC(CNC3CCC3)CCC4)c12.

What is the InChIKey of 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is NIBAXOXCLCFDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38F2N6O2/c1-2-25-27(37)12-11-21-17-24(45)18-26(29(21)25)32-31(38)33-30-28(41-32)10-4-9-23(19-39-22-7-3-8-22)40-34(30)43-35(42-33)46-20-36-13-5-15-44(36)16-6-14-36/h1,11-12,17-18,22-23,39,45H,3-10,13-16,19-20H2,(H,40,42,43).

What are the key properties of 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 624.74 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(cyclobutylamino)methyl]-6-fluoro-3-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5,7,9(15)-pentaen-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 176943450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).