2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile

C18H24N2O — CID 115511070

IUPAC2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCOc1ccc2c(c1)CC(C#N)(N1CCCCCC1)CC2
InChIInChI=1S/C18H24N2O/c1-21-17-7-6-15-8-9-18(14-19,13-16(15)12-17)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyKXXCWMOQIUJDEE-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.32
Rot. Bonds2

About 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile

2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 115511070) has the molecular formula C18H24N2O and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID115511070
Molecular FormulaC18H24N2O
Molecular Weight284.40 g/mol
Exact Mass284.19
IUPAC Name2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCOc1ccc2c(c1)CC(C#N)(N1CCCCCC1)CC2
InChIInChI=1S/C18H24N2O/c1-21-17-7-6-15-8-9-18(14-19,13-16(15)12-17)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11,13H2,1H3
InChIKeyKXXCWMOQIUJDEE-UHFFFAOYSA-N
XLogP3.32
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methoxy-2-piperidin-1-yl-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115511065
1-[(7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)sulfonylmethyl]cyclopentane-1-carbonitrile
CID 127996672
2-hydroxy-6-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 10058698
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 115511264
7-methoxy-2-methyl-3,4-dihydro-1H-naphthalen-2-amine
CID 84719792
1-(azepan-1-yl)-6-methoxy-2,3-dihydroindene-1-carboxylic acid
CID 79371967
1-[1-[2-(4-methoxyphenyl)ethynyl]cyclopropyl]piperidine
CID 101456771
6-methoxyspiro[2,4-dihydro-1H-naphthalene-3,3'-azetidine]
CID 84620045
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79248307
[2-(3,3-dimethylpyrrolidin-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl]methanamine
CID 115510740
7-methoxy-2-(6-piperidin-1-ylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 133298817

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile (CID 115511070) is 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile is COc1ccc2c(c1)CC(C#N)(N1CCCCCC1)CC2.
What is the InChIKey of 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is KXXCWMOQIUJDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O/c1-21-17-7-6-15-8-9-18(14-19,13-16(15)12-17)20-10-4-2-3-5-11-20/h6-7,12H,2-5,8-11,13H2,1H3.
What are the key properties of 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile?
2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 284.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-7-methoxy-3,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 115511070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).