8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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

C24H12F2N4O3 — CID 58240744

IUPAC8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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(Cc3cc4[nH]cnc4cc3F)c12
InChIInChI=1S/C24H12F2N4O3/c25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-32-22(12)20(18)19-13-2-1-4-27-23(13)33-24(31)21(19)30/h1-8,10H,9H2,(H,28,29)
InChIKeyGFPCWXHONSZWOM-UHFFFAOYSA-N
MW442.38 g/mol
LogP5.24
Rot. Bonds2

About 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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 58240744) has the molecular formula C24H12F2N4O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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 CID58240744
Molecular FormulaC24H12F2N4O3
Molecular Weight442.38 g/mol
Exact Mass442.09
IUPAC Name8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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(Cc3cc4[nH]cnc4cc3F)c12
InChIInChI=1S/C24H12F2N4O3/c25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-32-22(12)20(18)19-13-2-1-4-27-23(13)33-24(31)21(19)30/h1-8,10H,9H2,(H,28,29)
InChIKeyGFPCWXHONSZWOM-UHFFFAOYSA-N
XLogP5.24
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.38
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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 58240744) is 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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(Cc3cc4[nH]cnc4cc3F)c12.
What is the InChIKey of 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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 GFPCWXHONSZWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12F2N4O3/c25-14-7-17-16(28-10-29-17)6-11(14)9-30-18-8-15(26)12-3-5-32-22(12)20(18)19-13-2-1-4-27-23(13)33-24(31)21(19)30/h1-8,10H,9H2,(H,28,29).
What are the key properties of 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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-fluoro-3H-benzimidazol-5-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 442.38 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-11-[(6-fluoro-3H-benzimidazol-5-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 58240744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).