4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile

C17H15FN2O2 — CID 133385416

IUPAC4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cccc3c2OCCCO3)c(F)c1
InChIInChI=1S/C17H15FN2O2/c18-14-9-12(10-19)5-6-15(14)20-11-13-3-1-4-16-17(13)22-8-2-7-21-16/h1,3-6,9,20H,2,7-8,11H2
InChIKeyYAWBWOQHVZKQBH-UHFFFAOYSA-N
MW298.32 g/mol
LogP3.47
Rot. Bonds3

About 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile (PubChem CID 133385416) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
PubChem CID133385416
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile
SMILESN#Cc1ccc(NCc2cccc3c2OCCCO3)c(F)c1
InChIInChI=1S/C17H15FN2O2/c18-14-9-12(10-19)5-6-15(14)20-11-13-3-1-4-16-17(13)22-8-2-7-21-16/h1,3-6,9,20H,2,7-8,11H2
InChIKeyYAWBWOQHVZKQBH-UHFFFAOYSA-N
XLogP3.47
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3,5-difluorobenzonitrile
CID 133385609
2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-5-fluorobenzonitrile
CID 133385586
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-4-methylaniline
CID 43583784
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2,5-difluoroaniline
CID 43583399
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
5-bromo-2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 82693282
2-(2,3-dihydro-1,4-benzodioxin-5-ylmethylamino)benzonitrile
CID 43583479
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583856
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-4-fluoroaniline
CID 43583790
4-[(7-bromo-1,3-benzodioxol-5-yl)methylamino]-3-fluorobenzonitrile
CID 52855529
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoro-4-nitroaniline
CID 61211536

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile?
The IUPAC name of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile (CID 133385416) is 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile.
What is the SMILES notation for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile?
The canonical SMILES for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile is N#Cc1ccc(NCc2cccc3c2OCCCO3)c(F)c1.
What is the InChIKey of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile?
The InChIKey is YAWBWOQHVZKQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-14-9-12(10-19)5-6-15(14)20-11-13-3-1-4-16-17(13)22-8-2-7-21-16/h1,3-6,9,20H,2,7-8,11H2.
What are the key properties of 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile?
4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile has a molecular weight of 298.32 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-3-fluorobenzonitrile is sourced from PubChem (CID 133385416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).