15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

C25H23FN6O2 — CID 138459220

IUPAC15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(CCF)nc3)cc21
InChIInChI=1S/C25H23FN6O2/c26-11-10-19-8-6-18(15-27-19)17-7-9-22-20(14-17)25(33)30-23-5-3-4-21(29-23)24-31-28-16-32(24)12-1-2-13-34-22/h3-9,14-16H,1-2,10-13H2,(H,29,30,33)
InChIKeyVFDSCWFLOHFDMP-UHFFFAOYSA-N
MW458.50 g/mol
LogP4.34
Rot. Bonds3

About 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one

15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (PubChem CID 138459220) has the molecular formula C25H23FN6O2 and a molecular weight of 458.50 g/mol. Its IUPAC name is 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.

Molecular Properties

Compound Name15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
PubChem CID138459220
Molecular FormulaC25H23FN6O2
Molecular Weight458.50 g/mol
Exact Mass458.19
IUPAC Name15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one
SMILESO=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(CCF)nc3)cc21
InChIInChI=1S/C25H23FN6O2/c26-11-10-19-8-6-18(15-27-19)17-7-9-22-20(14-17)25(33)30-23-5-3-4-21(29-23)24-31-28-16-32(24)12-1-2-13-34-22/h3-9,14-16H,1-2,10-13H2,(H,29,30,33)
InChIKeyVFDSCWFLOHFDMP-UHFFFAOYSA-N
XLogP4.34
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The IUPAC name of 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one (CID 138459220) is 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one.
What is the SMILES notation for 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The canonical SMILES for 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(-c3ccc(CCF)nc3)cc21.
What is the InChIKey of 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
The InChIKey is VFDSCWFLOHFDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2/c26-11-10-19-8-6-18(15-27-19)17-7-9-22-20(14-17)25(33)30-23-5-3-4-21(29-23)24-31-28-16-32(24)12-1-2-13-34-22/h3-9,14-16H,1-2,10-13H2,(H,29,30,33).
What are the key properties of 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one?
15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one has a molecular weight of 458.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 15-[6-(2-fluoroethyl)-3-pyridinyl]-11-oxa-3,4,6,19,24-pentazatetracyclo[18.3.1.02,6.012,17]tetracosa-1(24),2,4,12(17),13,15,20,22-octaen-18-one is sourced from PubChem (CID 138459220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).