2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one

C14H20N2O2 — CID 61219541

IUPAC2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
SMILESCCCC(N)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2O2/c1-2-5-12(15)14(17)16-8-9-18-13-7-4-3-6-11(13)10-16/h3-4,6-7,12H,2,5,8-10,15H2,1H3
InChIKeyCOTVUYYORIJMMT-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.53
Rot. Bonds3

About 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one

2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one (PubChem CID 61219541) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one.

Molecular Properties

Compound Name2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
PubChem CID61219541
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one
SMILESCCCC(N)C(=O)N1CCOc2ccccc2C1
InChIInChI=1S/C14H20N2O2/c1-2-5-12(15)14(17)16-8-9-18-13-7-4-3-6-11(13)10-16/h3-4,6-7,12H,2,5,8-10,15H2,1H3
InChIKeyCOTVUYYORIJMMT-UHFFFAOYSA-N
XLogP1.53
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)pentan-1-one
CID 94373290
ethyl 3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 61068779
2-bromo-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propan-1-one
CID 107904804
2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoic acid
CID 166748781
(2S)-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-2-amine
CID 112736679
methyl (2S)-2-amino-5-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5-oxopentanoate;hydrochloride
CID 156858057
(2S)-2-amino-1-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)pentan-1-one
CID 93342682
N'-propyl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboximidamide
CID 55160028
methyl 2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanoate
CID 55159851
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
6-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)hexan-2-amine
CID 63189422
butyl 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetate
CID 60968558

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one?
The IUPAC name of 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one (CID 61219541) is 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one.
What is the SMILES notation for 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one?
The canonical SMILES for 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one is CCCC(N)C(=O)N1CCOc2ccccc2C1.
What is the InChIKey of 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one?
The InChIKey is COTVUYYORIJMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-5-12(15)14(17)16-8-9-18-13-7-4-3-6-11(13)10-16/h3-4,6-7,12H,2,5,8-10,15H2,1H3.
What are the key properties of 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one?
2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pentan-1-one is sourced from PubChem (CID 61219541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).