11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

C26H15FN4O3 — CID 58240642

About 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one

11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (PubChem CID 58240642) has the molecular formula C26H15FN4O3 and a molecular weight of 450.43 g/mol. Its IUPAC name is 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

Molecular Properties

• Compound Name: 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
• PubChem CID: 58240642
• Molecular Formula: C26H15FN4O3
• Molecular Weight: 450.43 g/mol
• Exact Mass: 450.11
• IUPAC Name: 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one
• SMILES: Nc1cc(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)c2ccccc2n1
• InChI: InChI=1S/C26H15FN4O3/c27-17-11-19-22(24-15(17)7-9-33-24)21-16-5-3-8-29-25(16)34-26(32)23(21)31(19)12-13-10-20(28)30-18-6-2-1-4-14(13)18/h1-11H,12H2,(H2,28,30)
• InChIKey: BZQUZEIXSGEHRW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 100.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.43
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The IUPAC name of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one (CID 58240642) is 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one.

What is the SMILES notation for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The canonical SMILES for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is Nc1cc(Cn2c3cc(F)c4ccoc4c3c3c4cccnc4oc(=O)c32)c2ccccc2n1.

What is the InChIKey of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

The InChIKey is BZQUZEIXSGEHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15FN4O3/c27-17-11-19-22(24-15(17)7-9-33-24)21-16-5-3-8-29-25(16)34-26(32)23(21)31(19)12-13-10-20(28)30-18-6-2-1-4-14(13)18/h1-11H,12H2,(H2,28,30).

What are the key properties of 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one?

11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one has a molecular weight of 450.43 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[(2-aminoquinolin-4-yl)methyl]-8-fluoro-4,14-dioxa-11,16-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2,5,7,9,15(20),16,18-octaen-13-one is sourced from PubChem (CID 58240642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).