3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile

C20H20FN3O2 — CID 164899575

IUPAC3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(n2)C2CCNCC2CCO3)c(F)c1
InChIInChI=1S/C20H20FN3O2/c21-17-9-13(10-22)1-2-15(17)12-26-19-4-3-18-20(24-19)16-5-7-23-11-14(16)6-8-25-18/h1-4,9,14,16,23H,5-8,11-12H2
InChIKeyUQYGXXZFTYTVHO-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.15
Rot. Bonds3

About 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile

3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile (PubChem CID 164899575) has the molecular formula C20H20FN3O2 and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile
PubChem CID164899575
Molecular FormulaC20H20FN3O2
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COc2ccc3c(n2)C2CCNCC2CCO3)c(F)c1
InChIInChI=1S/C20H20FN3O2/c21-17-9-13(10-22)1-2-15(17)12-26-19-4-3-18-20(24-19)16-5-7-23-11-14(16)6-8-25-18/h1-4,9,14,16,23H,5-8,11-12H2
InChIKeyUQYGXXZFTYTVHO-UHFFFAOYSA-N
XLogP3.15
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
4-[[6-(azetidin-3-ylamino)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165174651
3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
CID 114796091
3-fluoro-4-[(6-piperidin-1-id-4-yl-2-pyridinyl)oxymethyl]benzonitrile
CID 178135367
4-[(6-chloro-2-pyridinyl)oxymethyl]-3-fluorobenzonitrile
CID 134611185
3-fluoro-4-[(6-methyl-2-pyridinyl)oxymethyl]benzonitrile
CID 156731509
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839
3-fluoro-4-[[6-(2-oxopiperazin-1-yl)-2-pyridinyl]oxymethyl]benzonitrile
CID 150388776
3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164708920
3-fluoro-4-(oxolan-3-yloxymethyl)benzonitrile
CID 63556454
3-fluoro-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 62372817
3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
CID 167093673

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile?
The IUPAC name of 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile (CID 164899575) is 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile.
What is the SMILES notation for 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile?
The canonical SMILES for 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile is N#Cc1ccc(COc2ccc3c(n2)C2CCNCC2CCO3)c(F)c1.
What is the InChIKey of 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile?
The InChIKey is UQYGXXZFTYTVHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O2/c21-17-9-13(10-22)1-2-15(17)12-26-19-4-3-18-20(24-19)16-5-7-23-11-14(16)6-8-25-18/h1-4,9,14,16,23H,5-8,11-12H2.
What are the key properties of 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile?
3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile has a molecular weight of 353.40 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(8-oxa-3,13-diazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-4-yloxymethyl)benzonitrile is sourced from PubChem (CID 164899575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).