7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one

C12H16N2O2 — CID 24740572

IUPAC7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESCCCC1Oc2ccc(N)cc2CNC1=O
InChIInChI=1S/C12H16N2O2/c1-2-3-11-12(15)14-7-8-6-9(13)4-5-10(8)16-11/h4-6,11H,2-3,7,13H2,1H3,(H,14,15)
InChIKeySFKNCWMNTXJZHW-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.45
Rot. Bonds2

About 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one

7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one (PubChem CID 24740572) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one.

Molecular Properties

Compound Name7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one
PubChem CID24740572
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one
SMILESCCCC1Oc2ccc(N)cc2CNC1=O
InChIInChI=1S/C12H16N2O2/c1-2-3-11-12(15)14-7-8-6-9(13)4-5-10(8)16-11/h4-6,11H,2-3,7,13H2,1H3,(H,14,15)
InChIKeySFKNCWMNTXJZHW-UHFFFAOYSA-N
XLogP1.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[(4-ethylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228605
(2R)-5-amino-2-propyl-4H-1,4-benzoxazin-3-one
CID 96617341
6-amino-2-[(4-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228613
6-amino-2-[[4-(diethylamino)phenyl]methyl]-4H-1,4-benzoxazin-3-one
CID 82228585
5-chloro-2-propyl-1-benzofuran-3-one
CID 83049384
2-(methoxymethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 70332550
2-(2-aminoethyl)-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82231668
2-(3-aminobutyl)-3,4-dihydro-2H-chromen-6-amine
CID 163794602
6-amino-2-[(4-pyrrolidin-1-ylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 82228614
2-methyl-2,3-dihydro-1-benzofuran-5-amine;methyl formate
CID 142030949
2-tert-butyl-3,4-dihydro-2H-chromen-6-amine
CID 117046595
6-fluoro-2-propyl-1-benzofuran-3-one
CID 83050185

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one?
The IUPAC name of 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one (CID 24740572) is 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one.
What is the SMILES notation for 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one?
The canonical SMILES for 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one is CCCC1Oc2ccc(N)cc2CNC1=O.
What is the InChIKey of 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one?
The InChIKey is SFKNCWMNTXJZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-2-3-11-12(15)14-7-8-6-9(13)4-5-10(8)16-11/h4-6,11H,2-3,7,13H2,1H3,(H,14,15).
What are the key properties of 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one?
7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one has a molecular weight of 220.27 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-propyl-4,5-dihydro-1,4-benzoxazepin-3-one is sourced from PubChem (CID 24740572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).