(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

C10H14IN3O — CID 118069335

IUPAC(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1c(I)nn2c1CN[C@@H]1COC[C@@H]12
InChIInChI=1S/C10H14IN3O/c1-2-6-8-3-12-7-4-15-5-9(7)14(8)13-10(6)11/h7,9,12H,2-5H2,1H3/t7-,9+/m1/s1
InChIKeyRMLYBCKUCSCTEV-APPZFPTMSA-N
MW319.15 g/mol
LogP1.09
Rot. Bonds1

About (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene

(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (PubChem CID 118069335) has the molecular formula C10H14IN3O and a molecular weight of 319.15 g/mol. Its IUPAC name is (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.

Molecular Properties

Compound Name(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
PubChem CID118069335
Molecular FormulaC10H14IN3O
Molecular Weight319.15 g/mol
Exact Mass319.02
IUPAC Name(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene
SMILESCCc1c(I)nn2c1CN[C@@H]1COC[C@@H]12
InChIInChI=1S/C10H14IN3O/c1-2-6-8-3-12-7-4-15-5-9(7)14(8)13-10(6)11/h7,9,12H,2-5H2,1H3/t7-,9+/m1/s1
InChIKeyRMLYBCKUCSCTEV-APPZFPTMSA-N
XLogP1.09
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.15
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene with MolForge

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Related Compounds

ethane;ethyl 11-methyl-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-10-carboxylate
CID 144845072
4-ethyl-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine
CID 170737886
3-(4-ethyl-3,5-dimethylpyrazol-1-yl)oxan-4-amine
CID 61236675
1-(6-ethyl-2-iodo-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl)ethanone
CID 118069328
(3S)-4-(3-methylpyrazol-1-yl)oxolan-3-ol
CID 126672443
ethane;4-ethyl-5-methyl-3-(oxetan-3-yl)-1,2-thiazole
CID 171505848
3-(3,5-diethylpyrazol-1-yl)-N-methyloxan-4-amine
CID 82693590
(6S)-3-ethyl-6-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine
CID 160897353
2-(4,6-dichloro-5-ethylpyrimidin-2-yl)-1,4-diazabicyclo[2.2.2]octane
CID 79969290
(4aR,7aS)-4-[(2-methyl-6-propan-2-yl-3-pyridinyl)methyl]-2,3,4a,5,7,7a-hexahydro-1H-furo[3,4-b]pyrazine
CID 167973729
(10S)-7-ethyl-6-methyl-4-oxa-8,13-diazatricyclo[8.2.1.02,8]tridec-6-ene
CID 176926827
4-ethyl-3,5-dimethyl-1-(oxiran-2-ylmethyl)pyrazole
CID 61236679

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The IUPAC name of (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene (CID 118069335) is (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene.
What is the SMILES notation for (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The canonical SMILES for (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is CCc1c(I)nn2c1CN[C@@H]1COC[C@@H]12.
What is the InChIKey of (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
The InChIKey is RMLYBCKUCSCTEV-APPZFPTMSA-N. The full InChI is InChI=1S/C10H14IN3O/c1-2-6-8-3-12-7-4-15-5-9(7)14(8)13-10(6)11/h7,9,12H,2-5H2,1H3/t7-,9+/m1/s1.
What are the key properties of (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene?
(2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene has a molecular weight of 319.15 g/mol, XLogP of 1.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-10-ethyl-11-iodo-4-oxa-1,7,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene is sourced from PubChem (CID 118069335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).