1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile

C18H18N2O2 — CID 13082328

IUPAC1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
SMILESCOc1ccc(C2OCCN(C#N)Cc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-21-16-8-6-14(7-9-16)18-17-5-3-2-4-15(17)12-20(13-19)10-11-22-18/h2-9,18H,10-12H2,1H3
InChIKeyFGBATFRFMUHBPK-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.10
Rot. Bonds2

About 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile

1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile (PubChem CID 13082328) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
PubChem CID13082328
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile
SMILESCOc1ccc(C2OCCN(C#N)Cc3ccccc32)cc1
InChIInChI=1S/C18H18N2O2/c1-21-16-8-6-14(7-9-16)18-17-5-3-2-4-15(17)12-20(13-19)10-11-22-18/h2-9,18H,10-12H2,1H3
InChIKeyFGBATFRFMUHBPK-UHFFFAOYSA-N
XLogP3.10
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

9-methoxy-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592458
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-ol;5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 174552918
1-phenyl-5-[(3,4,5-trimethoxyphenyl)methyl]-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 110183201
2-[(4-methoxyphenyl)methyl]-1,3-dihydroisoindole-1-carbonitrile
CID 118491048
9-bromo-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;9-cyclopropyl-1-(4-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine;methylcyclopropane
CID 162151551
(1R)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848228
(1S)-8-cyclopropyl-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 11848241
[(1S,2R)-1-(4-methoxyphenyl)-2-methyl-1,3-dihydroisoindol-2-ium-2-yl]methyl-trimethylsilane iodide
CID 10479067
1-(2,3-dihydro-1H-inden-1-yl)-3-[4-(4-methoxyphenyl)piperidin-1-yl]pyrrolidin-2-one
CID 118217179
(1R)-1-(4-methoxyphenyl)-2,3-dihydro-1H-indene
CID 132584955
4-(3,4-dihydro-1H-isochromen-1-yl)aniline
CID 12943544
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile?
The IUPAC name of 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile (CID 13082328) is 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile.
What is the SMILES notation for 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile?
The canonical SMILES for 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile is COc1ccc(C2OCCN(C#N)Cc3ccccc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile?
The InChIKey is FGBATFRFMUHBPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-21-16-8-6-14(7-9-16)18-17-5-3-2-4-15(17)12-20(13-19)10-11-22-18/h2-9,18H,10-12H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile?
1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile has a molecular weight of 294.35 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-1,3,4,6-tetrahydro-2,5-benzoxazocine-5-carbonitrile is sourced from PubChem (CID 13082328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).