7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

C15H22N2O2 — CID 114874608

IUPAC7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCC(C)CC(N)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C15H22N2O2/c1-3-10(2)8-13(16)11-4-5-14-12(9-11)15(18)17-6-7-19-14/h4-5,9-10,13H,3,6-8,16H2,1-2H3,(H,17,18)
InChIKeyUCFFAJJGGKGIFI-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.24
Rot. Bonds4

About 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one

7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (PubChem CID 114874608) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.

Molecular Properties

Compound Name7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
PubChem CID114874608
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
SMILESCCC(C)CC(N)c1ccc2c(c1)C(=O)NCCO2
InChIInChI=1S/C15H22N2O2/c1-3-10(2)8-13(16)11-4-5-14-12(9-11)15(18)17-6-7-19-14/h4-5,9-10,13H,3,6-8,16H2,1-2H3,(H,17,18)
InChIKeyUCFFAJJGGKGIFI-UHFFFAOYSA-N
XLogP2.24
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetamide
CID 104526058
2-[2-amino-2-(5-oxo-3,4-dihydro-2H-1,4-benzoxazepin-7-yl)ethoxy]acetic acid
CID 104526044
7-(1-bromo-2-methylpropyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526654
7-[amino-(5-ethylthiophen-2-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525766
7-(3-methylpentanoyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 114874112
7-(1-amino-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525783
7-[1-(methylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525878
7-[2,2-dimethyl-1-(propylamino)propyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525951
7-[1-(ethylamino)butyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525925
7-(1-bromooctyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526666
7-[amino(7-bicyclo[4.1.0]heptanyl)methyl]-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104525792
7-(1-bromo-2,2,2-trifluoroethyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one
CID 104526692

Frequently Asked Questions

What is the IUPAC name of 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The IUPAC name of 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one (CID 114874608) is 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one.
What is the SMILES notation for 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The canonical SMILES for 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is CCC(C)CC(N)c1ccc2c(c1)C(=O)NCCO2.
What is the InChIKey of 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
The InChIKey is UCFFAJJGGKGIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-10(2)8-13(16)11-4-5-14-12(9-11)15(18)17-6-7-19-14/h4-5,9-10,13H,3,6-8,16H2,1-2H3,(H,17,18).
What are the key properties of 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one?
7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one has a molecular weight of 262.35 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-amino-3-methylpentyl)-3,4-dihydro-2H-1,4-benzoxazepin-5-one is sourced from PubChem (CID 114874608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).