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

C12H16N6O2 — CID 118782258

IUPAC(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nonc1CN1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C12H16N6O2/c1-8-10(15-20-14-8)5-17-3-2-11-12(6-17)19-7-9-4-13-16-18(9)11/h4,11-12H,2-3,5-7H2,1H3/t11-,12-/m0/s1
InChIKeyYIUYIMASPCSCMG-RYUDHWBXSA-N
MW276.30 g/mol
LogP0.32
Rot. Bonds2

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

(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118782258) has the molecular formula C12H16N6O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118782258
Molecular FormulaC12H16N6O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCc1nonc1CN1CC[C@H]2[C@H](C1)OCc1cnnn12
InChIInChI=1S/C12H16N6O2/c1-8-10(15-20-14-8)5-17-3-2-11-12(6-17)19-7-9-4-13-16-18(9)11/h4,11-12H,2-3,5-7H2,1H3/t11-,12-/m0/s1
InChIKeyYIUYIMASPCSCMG-RYUDHWBXSA-N
XLogP0.32
TPSA82.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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
(1S,9S)-11-[(3,4-dimethoxy-2-pyridinyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118761359
(1S,9S)-11-[(2-butyl-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118783565
(1S,9S)-11-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118778187
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
(1S,9S)-11-[(2-butyl-4-chloro-1H-imidazol-5-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118792438
(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,9S)-11-(4,6-dimethoxypyrimidin-2-yl)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118790241
(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-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-[(2,3-dimethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118763523
(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

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118782258) is (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-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-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is Cc1nonc1CN1CC[C@H]2[C@H](C1)OCc1cnnn12.
What is the InChIKey of (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is YIUYIMASPCSCMG-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H16N6O2/c1-8-10(15-20-14-8)5-17-3-2-11-12(6-17)19-7-9-4-13-16-18(9)11/h4,11-12H,2-3,5-7H2,1H3/t11-,12-/m0/s1.
What are the key properties of (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 276.30 g/mol, XLogP of 0.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118782258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).