4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one

C14H20N2O2 — CID 104525253

IUPAC4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNC(C)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C14H20N2O2/c1-11(15-2)7-8-16-9-10-18-13-6-4-3-5-12(13)14(16)17/h3-6,11,15H,7-10H2,1-2H3
InChIKeyQUTBJKUXKOPYCK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.52
Rot. Bonds4

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

4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (PubChem CID 104525253) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
PubChem CID104525253
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
SMILESCNC(C)CCN1CCOc2ccccc2C1=O
InChIInChI=1S/C14H20N2O2/c1-11(15-2)7-8-16-9-10-18-13-6-4-3-5-12(13)14(16)17/h3-6,11,15H,7-10H2,1-2H3
InChIKeyQUTBJKUXKOPYCK-UHFFFAOYSA-N
XLogP1.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-methyl-5-sulfanylpentyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526932
4-[2-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525289
3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanamide
CID 104526792
4-[3,3-dimethyl-2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526948
4-[2-(sulfanylmethyl)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526946
2-chloro-3-(5-oxo-2,3-dihydro-1,4-benzoxazepin-4-yl)propanenitrile
CID 104525972
4-[[6-(methylamino)-3-pyridinyl]methyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104526844
4-[2-(4-aminopyrazol-1-yl)ethyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 104525046
1-methyl-4-[3-(methylamino)butyl]piperazine-2,3-dione
CID 62927722
1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-N-methylpropan-2-amine
CID 63189675
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

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The IUPAC name of 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one (CID 104525253) is 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one.
What is the SMILES notation for 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The canonical SMILES for 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is CNC(C)CCN1CCOc2ccccc2C1=O.
What is the InChIKey of 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
The InChIKey is QUTBJKUXKOPYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(15-2)7-8-16-9-10-18-13-6-4-3-5-12(13)14(16)17/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one?
4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one has a molecular weight of 248.33 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)butyl]-2,3-dihydro-1,4-benzoxazepin-5-one is sourced from PubChem (CID 104525253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).