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

C20H23N5O2 — CID 53317923

IUPAC8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESCOc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIInChI=1S/C20H23N5O2/c1-26-14-3-2-4-15(11-14)27-16-12-24(13-16)20-17-5-8-21-9-6-18(17)23-19-7-10-22-25(19)20/h2-4,7,10-11,16,21H,5-6,8-9,12-13H2,1H3
InChIKeyKAXMPFDXCLPAGI-UHFFFAOYSA-N
MW365.44 g/mol
LogP1.69
Rot. Bonds4

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

8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (PubChem CID 53317923) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
PubChem CID53317923
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
SMILESCOc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1
InChIInChI=1S/C20H23N5O2/c1-26-14-3-2-4-15(11-14)27-16-12-24(13-16)20-17-5-8-21-9-6-18(17)23-19-7-10-22-25(19)20/h2-4,7,10-11,16,21H,5-6,8-9,12-13H2,1H3
InChIKeyKAXMPFDXCLPAGI-UHFFFAOYSA-N
XLogP1.69
TPSA63.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-{4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl}-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
CID 661075
2-[(3-methoxyphenoxy)methyl]-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 663418
Pyrazolo(1,5-a)pyrimidin-7-amine, 3-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-2,5-dimethyl-N-propyl-
CID 9865624
N-(4-ethoxyphenyl)-6-methyl-5-piperidin-3-yloxypyrazolo[1,5-a]pyrimidin-7-amine
CID 45485214
8-[3-(4-Methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 50942111
N-methyl-N-[4-[1-(2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraen-8-yl)azetidin-3-yl]oxyphenyl]acetamide
CID 53317924
8-(3-Pyridin-2-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 53321865
8-[3-(3-Fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 53321948
8-(3-Pyridin-3-yloxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 53323196
8-[3-(2-Fluorophenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 53324630
8-(3-Phenoxyazetidin-1-yl)-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene
CID 53325936
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

Frequently Asked Questions

What is the IUPAC name of 8-[3-(3-methoxyphenoxy)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-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene (CID 53317923) is 8-[3-(3-methoxyphenoxy)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-(3-methoxyphenoxy)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-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is COc1cccc(OC2CN(c3c4c(nc5ccnn35)CCNCC4)C2)c1.
What is the InChIKey of 8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
The InChIKey is KAXMPFDXCLPAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-26-14-3-2-4-15(11-14)27-16-12-24(13-16)20-17-5-8-21-9-6-18(17)23-19-7-10-22-25(19)20/h2-4,7,10-11,16,21H,5-6,8-9,12-13H2,1H3.
What are the key properties of 8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene?
8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene has a molecular weight of 365.44 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(3-methoxyphenoxy)azetidin-1-yl]-2,6,7,12-tetrazatricyclo[7.5.0.03,7]tetradeca-1,3,5,8-tetraene is sourced from PubChem (CID 53317923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).