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

C16H17N3O2 — CID 104526844

IUPAC4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNc1ccc(CN2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C16H17N3O2/c1-17-15-7-6-12(10-18-15)11-19-8-9-21-14-5-3-2-4-13(14)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyZYWLDOLESVPHTI-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.16
Rot. Bonds3

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

4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104526844) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104526844
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNc1ccc(CN2CCOc3ccccc3C2=O)cn1
InChIInChI=1S/C16H17N3O2/c1-17-15-7-6-12(10-18-15)11-19-8-9-21-14-5-3-2-4-13(14)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,17,18)
InChIKeyZYWLDOLESVPHTI-UHFFFAOYSA-N
XLogP2.16
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(6-amino-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526015
5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-N-methylpyridin-2-amine
CID 63193252
4-[(2-chloro-4-pyridinyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525329
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525253
4-[(3-amino-5-bromophenyl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 103350208
4-[[1-(bromomethyl)cyclopropyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525182
4-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525333
5,5-dimethyl-1-[[6-(methylamino)-3-pyridinyl]methyl]azepan-2-one
CID 65284295
4-[(3-bromothiophen-2-yl)methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 113422903
4-[2-(furan-2-yl)-2-oxoethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526112
4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525046

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104526844) is 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CNc1ccc(CN2CCOc3ccccc3C2=O)cn1.
What is the InChIKey of 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is ZYWLDOLESVPHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-17-15-7-6-12(10-18-15)11-19-8-9-21-14-5-3-2-4-13(14)16(19)20/h2-7,10H,8-9,11H2,1H3,(H,17,18).
What are the key properties of 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 283.33 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104526844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).