7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C17H22N2O — CID 82247503

IUPAC7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)(N1CCCCC1)CCCO2
InChIInChI=1S/C17H22N2O/c1-14-6-7-16-15(12-14)17(13-18,8-5-11-20-16)19-9-3-2-4-10-19/h6-7,12H,2-5,8-11H2,1H3
InChIKeySAJVJRGYHWLDAA-UHFFFAOYSA-N
MW270.38 g/mol
LogP3.37
Rot. Bonds1

About 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82247503) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82247503
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCc1ccc2c(c1)C(C#N)(N1CCCCC1)CCCO2
InChIInChI=1S/C17H22N2O/c1-14-6-7-16-15(12-14)17(13-18,8-5-11-20-16)19-9-3-2-4-10-19/h6-7,12H,2-5,8-11H2,1H3
InChIKeySAJVJRGYHWLDAA-UHFFFAOYSA-N
XLogP3.37
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247937
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249744
9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247678
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
4,6-dimethyl-2,3-dihydrochromen-4-amine
CID 82194374
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247703
(7-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82248393
2-[5-(aminomethyl)-7-methyl-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
CID 82246443
5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
1-morpholin-4-yl-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43802963
2-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)acetonitrile
CID 82096917

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82247503) is 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is Cc1ccc2c(c1)C(C#N)(N1CCCCC1)CCCO2.
What is the InChIKey of 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is SAJVJRGYHWLDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c1-14-6-7-16-15(12-14)17(13-18,8-5-11-20-16)19-9-3-2-4-10-19/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 270.38 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82247503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).