14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

C22H20FN7O2 — CID 142412009

IUPAC14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCc1cn(-c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C22H20FN7O2/c1-14-11-30(12-24-14)18-9-15-19(10-16(18)23)32-8-3-2-7-29-13-25-28-21(29)17-5-4-6-20(26-17)27-22(15)31/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,27,31)
InChIKeyXQJAWXUKXDVODE-UHFFFAOYSA-N
MW433.45 g/mol
LogP3.40
Rot. Bonds1

About 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one

14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (PubChem CID 142412009) has the molecular formula C22H20FN7O2 and a molecular weight of 433.45 g/mol. Its IUPAC name is 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.

Molecular Properties

Compound Name14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
PubChem CID142412009
Molecular FormulaC22H20FN7O2
Molecular Weight433.45 g/mol
Exact Mass433.17
IUPAC Name14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one
SMILESCc1cn(-c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1
InChIInChI=1S/C22H20FN7O2/c1-14-11-30(12-24-14)18-9-15-19(10-16(18)23)32-8-3-2-7-29-13-25-28-21(29)17-5-4-6-20(26-17)27-22(15)31/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,27,31)
InChIKeyXQJAWXUKXDVODE-UHFFFAOYSA-N
XLogP3.40
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The IUPAC name of 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one (CID 142412009) is 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one.
What is the SMILES notation for 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The canonical SMILES for 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is Cc1cn(-c2cc3c(cc2F)OCCCCn2cnnc2-c2cccc(n2)NC3=O)cn1.
What is the InChIKey of 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
The InChIKey is XQJAWXUKXDVODE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O2/c1-14-11-30(12-24-14)18-9-15-19(10-16(18)23)32-8-3-2-7-29-13-25-28-21(29)17-5-4-6-20(26-17)27-22(15)31/h4-6,9-13H,2-3,7-8H2,1H3,(H,26,27,31).
What are the key properties of 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one?
14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one has a molecular weight of 433.45 g/mol, XLogP of 3.40, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 14-fluoro-15-(4-methylimidazol-1-yl)-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12,14,16,20,22-octaen-18-one is sourced from PubChem (CID 142412009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).