5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

C13H15FN2O — CID 82243199

IUPAC5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCN(C)C1(C#N)CCCOc2cc(F)ccc21
InChIInChI=1S/C13H15FN2O/c1-16(2)13(9-15)6-3-7-17-12-8-10(14)4-5-11(12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPUTORZSKKLAPCU-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.28
Rot. Bonds1

About 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile

5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (PubChem CID 82243199) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.

Molecular Properties

Compound Name5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
PubChem CID82243199
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
SMILESCN(C)C1(C#N)CCCOc2cc(F)ccc21
InChIInChI=1S/C13H15FN2O/c1-16(2)13(9-15)6-3-7-17-12-8-10(14)4-5-11(12)13/h4-5,8H,3,6-7H2,1-2H3
InChIKeyPUTORZSKKLAPCU-UHFFFAOYSA-N
XLogP2.28
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(dimethylamino)-8-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244240
8-fluoro-5-hydroxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82241492
8-fluoro-5-piperidin-1-yl-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247937
7-tert-butyl-5-(dimethylamino)-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82247703
5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
(8-fluoro-5-pyrrolidin-1-yl-3,4-dihydro-2H-1-benzoxepin-5-yl)methanamine
CID 82246679
7-fluorospiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 18354311
6-fluoro-2',3'-dimethylspiro[2,3-dihydrochromene-4,1'-cyclopropane]
CID 58482280
1-(4-fluoro-2-hydroxyphenyl)cyclopropane-1-carbonitrile
CID 84767283
1-(2,4-difluorophenyl)cycloheptane-1-carbonitrile
CID 64560794
2-[4-(aminomethyl)-7-fluoro-2,3-dihydrochromen-4-yl]acetic acid
CID 83912454
(2'R)-6-fluoro-2'-methylspiro[2H-1-benzofuran-3,1'-cyclopropane]
CID 142096761

Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The IUPAC name of 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile (CID 82243199) is 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile.
What is the SMILES notation for 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The canonical SMILES for 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is CN(C)C1(C#N)CCCOc2cc(F)ccc21.
What is the InChIKey of 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
The InChIKey is PUTORZSKKLAPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-16(2)13(9-15)6-3-7-17-12-8-10(14)4-5-11(12)13/h4-5,8H,3,6-7H2,1-2H3.
What are the key properties of 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile?
5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile has a molecular weight of 234.27 g/mol, XLogP of 2.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-8-fluoro-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile is sourced from PubChem (CID 82243199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).