(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

C17H22N4O2 — CID 118772944

IUPAC(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCOc1ccccc1CN1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C17H22N4O2/c1-2-22-16-6-4-3-5-13(16)10-20-8-7-17-15(11-20)21-14(12-23-17)9-18-19-21/h3-6,9,15,17H,2,7-8,10-12H2,1H3/t15-,17+/m0/s1
InChIKeyLXKUOOYWAIFNNW-DOTOQJQBSA-N
MW314.39 g/mol
LogP2.02
Rot. Bonds4

About (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene

(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (PubChem CID 118772944) has the molecular formula C17H22N4O2 and a molecular weight of 314.39 g/mol. Its IUPAC name is (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.

Molecular Properties

Compound Name(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
PubChem CID118772944
Molecular FormulaC17H22N4O2
Molecular Weight314.39 g/mol
Exact Mass314.17
IUPAC Name(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
SMILESCCOc1ccccc1CN1CC[C@H]2OCc3cnnn3[C@H]2C1
InChIInChI=1S/C17H22N4O2/c1-2-22-16-6-4-3-5-13(16)10-20-8-7-17-15(11-20)21-14(12-23-17)9-18-19-21/h3-6,9,15,17H,2,7-8,10-12H2,1H3/t15-,17+/m0/s1
InChIKeyLXKUOOYWAIFNNW-DOTOQJQBSA-N
XLogP2.02
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(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
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
(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
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-[(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-[(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
(1S,9R)-12-(3,3,4,4-tetrafluorobutyl)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene
CID 118770132
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
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
N-[(4-methylphenyl)methyl]-3-[(1S,9S)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]propanamide
CID 118794381
(2-chlorophenyl)-[(1S,9R)-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-12-yl]methanone
CID 118762515
2-(1,3-dihydroisoindol-2-yl)-1-[(1S,9S)-8-oxa-2,3,4,11-tetrazatricyclo[7.4.0.02,6]trideca-3,5-dien-11-yl]ethanone
CID 118778562

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The IUPAC name of (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene (CID 118772944) is (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene.
What is the SMILES notation for (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The canonical SMILES for (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is CCOc1ccccc1CN1CC[C@H]2OCc3cnnn3[C@H]2C1.
What is the InChIKey of (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
The InChIKey is LXKUOOYWAIFNNW-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H22N4O2/c1-2-22-16-6-4-3-5-13(16)10-20-8-7-17-15(11-20)21-14(12-23-17)9-18-19-21/h3-6,9,15,17H,2,7-8,10-12H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene?
(1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene has a molecular weight of 314.39 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-12-[(2-ethoxyphenyl)methyl]-8-oxa-2,3,4,12-tetrazatricyclo[7.4.0.02,6]trideca-3,5-diene is sourced from PubChem (CID 118772944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).