8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C16H19FN2O — CID 82247937

IUPAC8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(N2CCCCC2)CCCOc2cc(F)ccc21
InChIInChI=1S/C16H19FN2O/c17-13-5-6-14-15(11-13)20-10-4-7-16(14,12-18)19-8-2-1-3-9-19/h5-6,11H,1-4,7-10H2
InChIKeyRCGGYDMVUQKKRP-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.20
Rot. Bonds1

About 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82247937) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82247937
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Name8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESN#CC1(N2CCCCC2)CCCOc2cc(F)ccc21
InChIInChI=1S/C16H19FN2O/c17-13-5-6-14-15(11-13)20-10-4-7-16(14,12-18)19-8-2-1-3-9-19/h5-6,11H,1-4,7-10H2
InChIKeyRCGGYDMVUQKKRP-UHFFFAOYSA-N
XLogP3.20
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-methyl-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247503
(8-fluoro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82246679
8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82241492
5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82243199
5-fluoro-1-morpholin-4-yl-2,3-dihydroindene-1-carbonitrile
CID 116531861
9-chloro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82248577
9-methoxy-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247678
9-propan-2-yl-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249744
7-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 18354311
9-methyl-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82249833
5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244240
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82247937) is 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is N#CC1(N2CCCCC2)CCCOc2cc(F)ccc21.
What is the InChIKey of 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is RCGGYDMVUQKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O/c17-13-5-6-14-15(11-13)20-10-4-7-16(14,12-18)19-8-2-1-3-9-19/h5-6,11H,1-4,7-10H2.
What are the key properties of 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 274.34 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82247937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).