[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine

C15H16ClN3O — CID 114926415

IUPAC[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine
SMILESNCc1cc(N2CCOc3ccccc3C2)ncc1Cl
InChIInChI=1S/C15H16ClN3O/c16-13-9-18-15(7-12(13)8-17)19-5-6-20-14-4-2-1-3-11(14)10-19/h1-4,7,9H,5-6,8,10,17H2
InChIKeyZSDIBHQWCZDSFY-UHFFFAOYSA-N
MW289.77 g/mol
LogP2.59
Rot. Bonds2

About [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine

[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine (PubChem CID 114926415) has the molecular formula C15H16ClN3O and a molecular weight of 289.77 g/mol. Its IUPAC name is [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine
PubChem CID114926415
Molecular FormulaC15H16ClN3O
Molecular Weight289.77 g/mol
Exact Mass289.10
IUPAC Name[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine
SMILESNCc1cc(N2CCOc3ccccc3C2)ncc1Cl
InChIInChI=1S/C15H16ClN3O/c16-13-9-18-15(7-12(13)8-17)19-5-6-20-14-4-2-1-3-11(14)10-19/h1-4,7,9H,5-6,8,10,17H2
InChIKeyZSDIBHQWCZDSFY-UHFFFAOYSA-N
XLogP2.59
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.77
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine?
The IUPAC name of [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine (CID 114926415) is [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine?
The canonical SMILES for [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine is NCc1cc(N2CCOc3ccccc3C2)ncc1Cl.
What is the InChIKey of [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine?
The InChIKey is ZSDIBHQWCZDSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O/c16-13-9-18-15(7-12(13)8-17)19-5-6-20-14-4-2-1-3-11(14)10-19/h1-4,7,9H,5-6,8,10,17H2.
What are the key properties of [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine?
[5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine has a molecular weight of 289.77 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 114926415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).