3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile

C17H22ClN3O — CID 71996402

IUPAC3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCN(C2CCOCC2)CC1
InChIInChI=1S/C17H22ClN3O/c18-16-4-1-3-14(13-19)17(16)21-8-2-7-20(9-10-21)15-5-11-22-12-6-15/h1,3-4,15H,2,5-12H2
InChIKeyRMFVCINGMBAUOT-UHFFFAOYSA-N
MW319.84 g/mol
LogP2.90
Rot. Bonds2

About 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile

3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile (PubChem CID 71996402) has the molecular formula C17H22ClN3O and a molecular weight of 319.84 g/mol. Its IUPAC name is 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile
PubChem CID71996402
Molecular FormulaC17H22ClN3O
Molecular Weight319.84 g/mol
Exact Mass319.15
IUPAC Name3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCCN(C2CCOCC2)CC1
InChIInChI=1S/C17H22ClN3O/c18-16-4-1-3-14(13-19)17(16)21-8-2-7-20(9-10-21)15-5-11-22-12-6-15/h1,3-4,15H,2,5-12H2
InChIKeyRMFVCINGMBAUOT-UHFFFAOYSA-N
XLogP2.90
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The IUPAC name of 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile (CID 71996402) is 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile is N#Cc1cccc(Cl)c1N1CCCN(C2CCOCC2)CC1.
What is the InChIKey of 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile?
The InChIKey is RMFVCINGMBAUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O/c18-16-4-1-3-14(13-19)17(16)21-8-2-7-20(9-10-21)15-5-11-22-12-6-15/h1,3-4,15H,2,5-12H2.
What are the key properties of 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile?
3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile has a molecular weight of 319.84 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[4-(oxan-4-yl)-1,4-diazepan-1-yl]benzonitrile is sourced from PubChem (CID 71996402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).