9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

C14H19N3O2 — CID 129180977

IUPAC9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESc1cnc2c(c1)OC(C1COC1)CC1CNCCN21
InChIInChI=1S/C14H19N3O2/c1-2-12-14(16-3-1)17-5-4-15-7-11(17)6-13(19-12)10-8-18-9-10/h1-3,10-11,13,15H,4-9H2
InChIKeyPSLFMRNLAPGINW-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.66
Rot. Bonds1

About 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene

9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (PubChem CID 129180977) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.

Molecular Properties

Compound Name9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
PubChem CID129180977
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene
SMILESc1cnc2c(c1)OC(C1COC1)CC1CNCCN21
InChIInChI=1S/C14H19N3O2/c1-2-12-14(16-3-1)17-5-4-15-7-11(17)6-13(19-12)10-8-18-9-10/h1-3,10-11,13,15H,4-9H2
InChIKeyPSLFMRNLAPGINW-UHFFFAOYSA-N
XLogP0.66
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine
CID 18520561
5-fluoro-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 167242876
1,2,3,4,4a,5-hexahydropyrazino[2,1-c][1,4]benzoxazine;hydrochloride
CID 18520560
5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 71176447
1-(3-hydroxy-2-pyridinyl)piperazine-2-carboxylic acid;hydrochloride
CID 71646293
8-oxa-1,5,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-triene
CID 129276152
1-(3-methoxy-2-pyridinyl)-2-methylpiperazine;hydrochloride
CID 162079828
2-[(2R)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 94546211
2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CID 10467350
4-methyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265834
4-cyclopropyl-6,6a,7,8,9,10-hexahydro-5H-pyrazino[1,2-a][1,8]naphthyridine
CID 134265639
1-(3-bromo-2-pyridinyl)-2-ethylpiperazine
CID 63600954

Frequently Asked Questions

What is the IUPAC name of 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The IUPAC name of 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene (CID 129180977) is 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene.
What is the SMILES notation for 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The canonical SMILES for 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is c1cnc2c(c1)OC(C1COC1)CC1CNCCN21.
What is the InChIKey of 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
The InChIKey is PSLFMRNLAPGINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-12-14(16-3-1)17-5-4-15-7-11(17)6-13(19-12)10-8-18-9-10/h1-3,10-11,13,15H,4-9H2.
What are the key properties of 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene?
9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene has a molecular weight of 261.32 g/mol, XLogP of 0.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(oxetan-3-yl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene is sourced from PubChem (CID 129180977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).