8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

C19H20FN5O — CID 53325937

IUPAC8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESFc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C19H20FN5O/c20-13-1-3-14(4-2-13)26-15-11-24(12-15)19-16-5-8-21-9-6-17(16)23-18-7-10-22-25(18)19/h1-4,7,10,15,21H,5-6,8-9,11-12H2
InChIKeyNQECMVQSEVFPOF-UHFFFAOYSA-N
MW353.40 g/mol
LogP1.82
Rot. Bonds3

About 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene

8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 53325937) has the molecular formula C19H20FN5O and a molecular weight of 353.40 g/mol. Its IUPAC name is 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID53325937
Molecular FormulaC19H20FN5O
Molecular Weight353.40 g/mol
Exact Mass353.17
IUPAC Name8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESFc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C19H20FN5O/c20-13-1-3-14(4-2-13)26-15-11-24(12-15)19-16-5-8-21-9-6-17(16)23-18-7-10-22-25(18)19/h1-4,7,10,15,21H,5-6,8-9,11-12H2
InChIKeyNQECMVQSEVFPOF-UHFFFAOYSA-N
XLogP1.82
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 53325937) is 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.
What is the SMILES notation for 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is Fc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1.
What is the InChIKey of 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is NQECMVQSEVFPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN5O/c20-13-1-3-14(4-2-13)26-15-11-24(12-15)19-16-5-8-21-9-6-17(16)23-18-7-10-22-25(18)19/h1-4,7,10,15,21H,5-6,8-9,11-12H2.
What are the key properties of 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 353.40 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(4-fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 53325937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).