8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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

C26H13F2N3O3 — CID 58240649

IUPAC8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cc(F)cc4cccnc34)c12
InChIInChI=1S/C26H13F2N3O3/c27-15-9-13-3-1-6-29-22(13)14(10-15)12-31-19-11-18(28)16-5-8-33-24(16)21(19)20-17-4-2-7-30-25(17)34-26(32)23(20)31/h1-11H,12H2
InChIKeyJUZNKRUKVXOVAR-UHFFFAOYSA-N
MW453.40 g/mol
LogP5.92
Rot. Bonds2

About 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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

8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 58240649) has the molecular formula C26H13F2N3O3 and a molecular weight of 453.40 g/mol. Its IUPAC name is 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 Name8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 CID58240649
Molecular FormulaC26H13F2N3O3
Molecular Weight453.40 g/mol
Exact Mass453.09
IUPAC Name8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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
SMILESO=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cc(F)cc4cccnc34)c12
InChIInChI=1S/C26H13F2N3O3/c27-15-9-13-3-1-6-29-22(13)14(10-15)12-31-19-11-18(28)16-5-8-33-24(16)21(19)20-17-4-2-7-30-25(17)34-26(32)23(20)31/h1-11H,12H2
InChIKeyJUZNKRUKVXOVAR-UHFFFAOYSA-N
XLogP5.92
TPSA74.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 58240649) is 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 O=c1oc2ncccc2c2c3c4occc4c(F)cc3n(Cc3cc(F)cc4cccnc34)c12.
What is the InChIKey of 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 JUZNKRUKVXOVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F2N3O3/c27-15-9-13-3-1-6-29-22(13)14(10-15)12-31-19-11-18(28)16-5-8-33-24(16)21(19)20-17-4-2-7-30-25(17)34-26(32)23(20)31/h1-11H,12H2.
What are the key properties of 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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?
8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 453.40 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-[(6-fluoroquinolin-8-yl)methyl]-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 58240649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).