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

C19H21N5O — CID 53325936

IUPAC8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C19H21N5O/c1-2-4-14(5-3-1)25-15-12-23(13-15)19-16-6-9-20-10-7-17(16)22-18-8-11-21-24(18)19/h1-5,8,11,15,20H,6-7,9-10,12-13H2
InChIKeyKEOBEGKGLRTEQM-UHFFFAOYSA-N
MW335.41 g/mol
LogP1.69
Rot. Bonds3

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

8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 53325936) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID53325936
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESc1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1
InChIInChI=1S/C19H21N5O/c1-2-4-14(5-3-1)25-15-12-23(13-15)19-16-6-9-20-10-7-17(16)22-18-8-11-21-24(18)19/h1-5,8,11,15,20H,6-7,9-10,12-13H2
InChIKeyKEOBEGKGLRTEQM-UHFFFAOYSA-N
XLogP1.69
TPSA54.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The IUPAC name of 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 53325936) is 8-(3-phenoxyazetidin-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-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The canonical SMILES for 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is c1ccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)cc1.
What is the InChIKey of 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is KEOBEGKGLRTEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-2-4-14(5-3-1)25-15-12-23(13-15)19-16-6-9-20-10-7-17(16)22-18-8-11-21-24(18)19/h1-5,8,11,15,20H,6-7,9-10,12-13H2.
What are the key properties of 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 335.41 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 53325936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).