12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C17H18N6O2 — CID 156607628

IUPAC12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc(-c2nnc(CN3CCC4OCc5cnnn5C4C3)o2)cc1
InChIInChI=1S/C17H18N6O2/c1-2-4-12(5-3-1)17-20-19-16(25-17)10-22-7-6-15-14(9-22)23-13(11-24-15)8-18-21-23/h1-5,8,14-15H,6-7,9-11H2
InChIKeyUGWAXEVRQPRTBX-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.67
Rot. Bonds3

About 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 156607628) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID156607628
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc(-c2nnc(CN3CCC4OCc5cnnn5C4C3)o2)cc1
InChIInChI=1S/C17H18N6O2/c1-2-4-12(5-3-1)17-20-19-16(25-17)10-22-7-6-15-14(9-22)23-13(11-24-15)8-18-21-23/h1-5,8,14-15H,6-7,9-11H2
InChIKeyUGWAXEVRQPRTBX-UHFFFAOYSA-N
XLogP1.67
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Related Compounds

(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118772944
(1S,9R)-12-[(4-chloro-3-pyridinyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761249
(1S,9S)-12-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118763523
2-phenyl-5-[(4-phenylpiperidin-1-yl)methyl]-1,3,4-oxadiazole
CID 46643022
4-methyl-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-3-ol
CID 103898404
(1S,9S)-12-[(2-ethylpyrimidin-4-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118780988
(1S,9S)-12-[3-(furan-2-yl)propyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118781055
3-[[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methyl]benzonitrile
CID 118773276
11-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609739
12-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 156609539
2-(3-chlorophenyl)-5-[(3-phenylpyrrolidin-1-yl)methyl]-1,3,4-oxadiazole
CID 43913168
2-[[4-(1-methylpyrazol-4-yl)piperidin-1-yl]methyl]-5-phenyl-1,3,4-oxadiazole
CID 86773571

Frequently Asked Questions

What is the IUPAC name of 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 156607628) is 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is c1ccc(-c2nnc(CN3CCC4OCc5cnnn5C4C3)o2)cc1.
What is the InChIKey of 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is UGWAXEVRQPRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-2-4-12(5-3-1)17-20-19-16(25-17)10-22-7-6-15-14(9-22)23-13(11-24-15)8-18-21-23/h1-5,8,14-15H,6-7,9-11H2.
What are the key properties of 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 338.37 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 156607628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).