4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C15H15N3O2 — CID 104526015

IUPAC4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1ccc(CN2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C15H15N3O2/c16-14-6-5-11(9-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2,(H2,16,17)
InChIKeyIGWRDZWASNEPMG-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.70
Rot. Bonds2

About 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one

4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526015) has the molecular formula C15H15N3O2 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526015
Molecular FormulaC15H15N3O2
Molecular Weight269.30 g/mol
Exact Mass269.12
IUPAC Name4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESNc1ccc(CN2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C15H15N3O2/c16-14-6-5-11(9-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2,(H2,16,17)
InChIKeyIGWRDZWASNEPMG-UHFFFAOYSA-N
XLogP1.70
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526015) is 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is Nc1ccc(CN2CCOc3ccccc3C2=O)cn1.
What is the InChIKey of 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is IGWRDZWASNEPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2/c16-14-6-5-11(9-17-14)10-18-7-8-20-13-4-2-1-3-12(13)15(18)19/h1-6,9H,7-8,10H2,(H2,16,17).
What are the key properties of 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 269.30 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).