7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

C14H21N3O2 — CID 82501354

IUPAC7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C(CN)N(C)C)cc21
InChIInChI=1S/C14H21N3O2/c1-16(2)12(9-15)10-4-5-13-11(8-10)17(3)14(18)6-7-19-13/h4-5,8,12H,6-7,9,15H2,1-3H3
InChIKeyVGVKWDZJVJLXLA-UHFFFAOYSA-N
MW263.34 g/mol
LogP0.99
Rot. Bonds3

About 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 82501354) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID82501354
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)CCOc2ccc(C(CN)N(C)C)cc21
InChIInChI=1S/C14H21N3O2/c1-16(2)12(9-15)10-4-5-13-11(8-10)17(3)14(18)6-7-19-13/h4-5,8,12H,6-7,9,15H2,1-3H3
InChIKeyVGVKWDZJVJLXLA-UHFFFAOYSA-N
XLogP0.99
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
7-[1-hydroxy-3-(methylamino)propyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501430
5-[2-amino-1-(dimethylamino)ethyl]-1-methyl-3H-indol-2-one
CID 82290175
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
CID 116855498
7-(1-amino-2-hydroxypropan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82480880
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
5-methyl-7-(3-methylbutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156648301
7-(1-aminoethyl)-5-ethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100049
5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501361
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100046

Frequently Asked Questions

What is the IUPAC name of 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 82501354) is 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)CCOc2ccc(C(CN)N(C)C)cc21.
What is the InChIKey of 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is VGVKWDZJVJLXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16(2)12(9-15)10-4-5-13-11(8-10)17(3)14(18)6-7-19-13/h4-5,8,12H,6-7,9,15H2,1-3H3.
What are the key properties of 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 263.34 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 82501354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).