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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Related Compounds

4-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-2,3-difluorobenzonitrile
CID 107934097
2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyridin-4-amine
CID 113366545
2-[3-(2-aminoethyl)-2,3-dihydroindol-1-yl]-3-chloropyridine-4-carbonitrile
CID 107061267
3-chloro-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)pyridine-4-carbonitrile
CID 107056708
5-(5-iodopyrimidin-2-yl)-3,4-dihydro-2H-1,5-benzoxazepine
CID 116649056
1-[5-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)pyrazin-2-yl]-N-methylmethanamine
CID 107380756
[5-chloro-2-(3,4-dihydro-2H-1,5-benzoxazepin-5-yl)-4-pyridinyl]methanol
CID 114920488
3-chloro-2-(4-oxopiperidin-1-yl)pyridine-4-carbonitrile
CID 107059231
3-chloro-2-[4-(dimethylamino)piperidin-1-yl]pyridine-4-carbonitrile
CID 107057012
5-(3,4-dihydro-2H-1,5-benzoxazepin-5-ylmethyl)-2-fluorobenzonitrile
CID 103867015
3-chloro-2-(4-cyclopentylpiperazin-1-yl)pyridine-4-carbonitrile
CID 107057553
2,6,13,17-tetraoxatricyclo[16.4.0.07,12]docosa-1(22),7,9,11,18,20-hexaene
CID 3486729

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).