3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile

C15H12ClN3O — CID 107058306

IUPAC3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCCOc3ccccc32)c1Cl
InChIInChI=1S/C15H12ClN3O/c16-14-11(10-17)6-7-18-15(14)19-8-3-9-20-13-5-2-1-4-12(13)19/h1-2,4-7H,3,8-9H2
InChIKeyLYKLSAPBNAYXRN-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.53
Rot. Bonds1

About 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile

3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile (PubChem CID 107058306) has the molecular formula C15H12ClN3O and a molecular weight of 285.73 g/mol. Its IUPAC name is 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile
PubChem CID107058306
Molecular FormulaC15H12ClN3O
Molecular Weight285.73 g/mol
Exact Mass285.07
IUPAC Name3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2CCCOc3ccccc32)c1Cl
InChIInChI=1S/C15H12ClN3O/c16-14-11(10-17)6-7-18-15(14)19-8-3-9-20-13-5-2-1-4-12(13)19/h1-2,4-7H,3,8-9H2
InChIKeyLYKLSAPBNAYXRN-UHFFFAOYSA-N
XLogP3.53
TPSA49.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile?
The IUPAC name of 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile (CID 107058306) is 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile.
What is the SMILES notation for 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile?
The canonical SMILES for 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile is N#Cc1ccnc(N2CCCOc3ccccc32)c1Cl.
What is the InChIKey of 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile?
The InChIKey is LYKLSAPBNAYXRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O/c16-14-11(10-17)6-7-18-15(14)19-8-3-9-20-13-5-2-1-4-12(13)19/h1-2,4-7H,3,8-9H2.
What are the key properties of 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile?
3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile has a molecular weight of 285.73 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 107058306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).