9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C16H20N2O2 — CID 82247678

IUPAC9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCOc1cccc2c1OCCCC2(C#N)N1CCCC1
InChIInChI=1S/C16H20N2O2/c1-19-14-7-4-6-13-15(14)20-11-5-8-16(13,12-17)18-9-2-3-10-18/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyXGLXYLLVBUXSDH-UHFFFAOYSA-N
MW272.35 g/mol
LogP2.68
Rot. Bonds2

About 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82247678) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82247678
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCOc1cccc2c1OCCCC2(C#N)N1CCCC1
InChIInChI=1S/C16H20N2O2/c1-19-14-7-4-6-13-15(14)20-11-5-8-16(13,12-17)18-9-2-3-10-18/h4,6-7H,2-3,5,8-11H2,1H3
InChIKeyXGLXYLLVBUXSDH-UHFFFAOYSA-N
XLogP2.68
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
4-ethyl-8-methoxy-2,3-dihydrochromen-4-amine
CID 82194434
1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43802963
2-(3,4-dimethoxyphenyl)-1-methylpyrrolidine-2-carbonitrile
CID 12827590
1-(2-hydroxy-3-methoxyphenyl)cyclopropane-1-carbonitrile
CID 131297017
1-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)-4-oxocyclohexane-1-carbonitrile
CID 15480788
ethyl 4-cyano-4-(6-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)cyclohexane-1-carboxylate
CID 10269830
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
(2R)-5-methoxy-2-trimethylsilyloxy-3,4-dihydro-1H-naphthalene-2-carbonitrile
CID 124642220
methyl 4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylate
CID 22616356
4-(azepan-1-yl)-8-methoxy-3,4-dihydro-2H-chromen-3-ol
CID 82188688

Frequently Asked Questions

What is the IUPAC name of 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82247678) is 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is COc1cccc2c1OCCCC2(C#N)N1CCCC1.
What is the InChIKey of 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is XGLXYLLVBUXSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-19-14-7-4-6-13-15(14)20-11-5-8-16(13,12-17)18-9-2-3-10-18/h4,6-7H,2-3,5,8-11H2,1H3.
What are the key properties of 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 272.35 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82247678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).