5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile

C19H20N2O2 — CID 24865277

IUPAC5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile
SMILESCOc1cccc(C2Cc3cc(C#N)ccc3N(C)CCO2)c1
InChIInChI=1S/C19H20N2O2/c1-21-8-9-23-19(15-4-3-5-17(11-15)22-2)12-16-10-14(13-20)6-7-18(16)21/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyXLLHMIGRYVEAFC-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.32
Rot. Bonds2

About 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile

5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile (PubChem CID 24865277) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile.

Molecular Properties

Compound Name5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile
PubChem CID24865277
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile
SMILESCOc1cccc(C2Cc3cc(C#N)ccc3N(C)CCO2)c1
InChIInChI=1S/C19H20N2O2/c1-21-8-9-23-19(15-4-3-5-17(11-15)22-2)12-16-10-14(13-20)6-7-18(16)21/h3-7,10-11,19H,8-9,12H2,1-2H3
InChIKeyXLLHMIGRYVEAFC-UHFFFAOYSA-N
XLogP3.32
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-methoxy-1-methyl-5-phenyl-2,3,5,6-tetrahydro-4,1-benzoxazocine
CID 24865095
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4-(3-methoxyphenyl)-1-methylpiperidine
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2-(3-methoxyphenyl)-1,3-dimethylimidazolidine
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4-[[(2S)-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
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3-chloro-4-[(2R)-4-[2-(4-cyanophenyl)ethyl]-2-(3-methoxyphenyl)piperazin-1-yl]benzonitrile
CID 123241161
2-(3-methoxyphenyl)-1,3-dioxolane
CID 11062994
N-(3-methoxyphenyl)-1-methyl-2,3-dihydroindol-5-amine
CID 82537037
3-methoxy-4-[(3-methoxyphenyl)methylamino]benzonitrile
CID 104843645
9-bromo-1-(3-methoxyphenyl)-5-methyl-1,3,4,6-tetrahydro-2,5-benzoxazocine
CID 58592449
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231

Frequently Asked Questions

What is the IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile?
The IUPAC name of 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile (CID 24865277) is 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile.
What is the SMILES notation for 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile?
The canonical SMILES for 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile is COc1cccc(C2Cc3cc(C#N)ccc3N(C)CCO2)c1.
What is the InChIKey of 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile?
The InChIKey is XLLHMIGRYVEAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2/c1-21-8-9-23-19(15-4-3-5-17(11-15)22-2)12-16-10-14(13-20)6-7-18(16)21/h3-7,10-11,19H,8-9,12H2,1-2H3.
What are the key properties of 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile?
5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methoxyphenyl)-1-methyl-2,3,5,6-tetrahydro-4,1-benzoxazocine-8-carbonitrile is sourced from PubChem (CID 24865277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).