(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C16H16N6O2 — CID 118783213

IUPAC(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc(-c2noc(N3CC[C@H]4[C@H](C3)OCc3cnnn34)n2)cc1
InChIInChI=1S/C16H16N6O2/c1-2-4-11(5-3-1)15-18-16(24-19-15)21-7-6-13-14(9-21)23-10-12-8-17-20-22(12)13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1
InChIKeyFPYAQKUGPOXKJP-KBPBESRZSA-N
MW324.34 g/mol
LogP1.68
Rot. Bonds2

About (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118783213) has the molecular formula C16H16N6O2 and a molecular weight of 324.34 g/mol. Its IUPAC name is (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118783213
Molecular FormulaC16H16N6O2
Molecular Weight324.34 g/mol
Exact Mass324.13
IUPAC Name(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESc1ccc(-c2noc(N3CC[C@H]4[C@H](C3)OCc3cnnn34)n2)cc1
InChIInChI=1S/C16H16N6O2/c1-2-4-11(5-3-1)15-18-16(24-19-15)21-7-6-13-14(9-21)23-10-12-8-17-20-22(12)13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1
InChIKeyFPYAQKUGPOXKJP-KBPBESRZSA-N
XLogP1.68
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene with MolForge

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Related Compounds

5-(3-methylpiperidin-1-yl)-3-phenyl-1,2,4-oxadiazole
CID 46342002
[6-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]pyrazin-2-yl]-piperidin-1-ylmethanone
CID 118774271
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
(1S,9S)-11-(2-methyl-6-propylpyrimidin-4-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118786507
(2-methoxyquinolin-4-yl)-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118770764
(2R)-2-(4-fluorophenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)morpholine
CID 95557093
[4-(2-methyltetrazol-5-yl)phenyl]-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]methanone
CID 118771875
3-benzylsulfanyl-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]propan-1-one
CID 118767587
(2R)-4-(4-methylpyrimidin-2-yl)-7-oxa-1,4,11,12-tetrazatricyclo[7.3.0.02,6]dodeca-9,11-diene
CID 59587903
5-[3-(1H-benzimidazol-2-yl)piperidin-1-yl]-3-phenyl-1,2,4-oxadiazole
CID 70711680
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 118772108
[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 118789702

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118783213) is (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is c1ccc(-c2noc(N3CC[C@H]4[C@H](C3)OCc3cnnn34)n2)cc1.
What is the InChIKey of (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is FPYAQKUGPOXKJP-KBPBESRZSA-N. The full InChI is InChI=1S/C16H16N6O2/c1-2-4-11(5-3-1)15-18-16(24-19-15)21-7-6-13-14(9-21)23-10-12-8-17-20-22(12)13/h1-5,8,13-14H,6-7,9-10H2/t13-,14-/m0/s1.
What are the key properties of (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 324.34 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-(3-phenyl-1,2,4-oxadiazol-5-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118783213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).