7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one

C15H22N2O2 — CID 117100046

IUPAC7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCCCN1C(=O)CCOc2ccc(C(C)N)cc21
InChIInChI=1S/C15H22N2O2/c1-3-4-8-17-13-10-12(11(2)16)5-6-14(13)19-9-7-15(17)18/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyLKBNSUNXXONWND-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.62
Rot. Bonds4

About 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one

7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 117100046) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID117100046
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCCCCN1C(=O)CCOc2ccc(C(C)N)cc21
InChIInChI=1S/C15H22N2O2/c1-3-4-8-17-13-10-12(11(2)16)5-6-14(13)19-9-7-15(17)18/h5-6,10-11H,3-4,7-9,16H2,1-2H3
InChIKeyLKBNSUNXXONWND-UHFFFAOYSA-N
XLogP2.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-(1-aminoethyl)-5-ethyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100049
7-(1-aminoethyl)-5-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100057
6-(1-aminopropyl)-4-pentyl-1,4-benzoxazin-3-one
CID 82025924
ethyl 3-[7-(1-hydroxyethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]propanoate
CID 117100022
7-(1-hydroxyethyl)-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100035
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
7-(1-amino-3-methylbutan-2-yl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501079
7-[2-amino-1-(dimethylamino)ethyl]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501354
6-(1-amino-2,2,2-trifluoroethyl)-4-propyl-1,4-benzoxazin-3-one
CID 82028356
5-methyl-7-[1-(methylamino)propan-2-yl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82498737
6-amino-4-heptyl-1,4-benzoxazin-3-one
CID 43479486
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010

Frequently Asked Questions

What is the IUPAC name of 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one (CID 117100046) is 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one is CCCCN1C(=O)CCOc2ccc(C(C)N)cc21.
What is the InChIKey of 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is LKBNSUNXXONWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-4-8-17-13-10-12(11(2)16)5-6-14(13)19-9-7-15(17)18/h5-6,10-11H,3-4,7-9,16H2,1-2H3.
What are the key properties of 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one?
7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 262.35 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-aminoethyl)-5-butyl-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 117100046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).