7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

C14H14N2O3 — CID 123210187

IUPAC7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1nc(-c2ccc3c(c2)NC(=O)CCO3)oc1C
InChIInChI=1S/C14H14N2O3/c1-8-9(2)19-14(15-8)10-3-4-12-11(7-10)16-13(17)5-6-18-12/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyDBYBHOWNRSBKMC-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.68
Rot. Bonds1

About 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one

7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (PubChem CID 123210187) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
PubChem CID123210187
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
SMILESCc1nc(-c2ccc3c(c2)NC(=O)CCO3)oc1C
InChIInChI=1S/C14H14N2O3/c1-8-9(2)19-14(15-8)10-3-4-12-11(7-10)16-13(17)5-6-18-12/h3-4,7H,5-6H2,1-2H3,(H,16,17)
InChIKeyDBYBHOWNRSBKMC-UHFFFAOYSA-N
XLogP2.68
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one with MolForge

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Related Compounds

7-(2-amino-6-methylpyrimidin-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 96667546
tert-butyl carbamate;7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 144684663
7-[3-(aminomethyl)-1,2-oxazol-5-yl]-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82483858
7-hydroxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82490641
7-(5-amino-1,3-thiazol-4-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82485094
7-(5-aminothiophen-3-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82484573
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
7-isothiocyanato-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82493989
(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)urea
CID 82494236
7-(cyclopropanecarbonyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82231376
2-hydroxy-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetic acid
CID 82476602
N-(2-methylsulfanylethyl)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 138742180

Frequently Asked Questions

What is the IUPAC name of 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The IUPAC name of 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one (CID 123210187) is 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one.
What is the SMILES notation for 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The canonical SMILES for 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is Cc1nc(-c2ccc3c(c2)NC(=O)CCO3)oc1C.
What is the InChIKey of 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
The InChIKey is DBYBHOWNRSBKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-8-9(2)19-14(15-8)10-3-4-12-11(7-10)16-13(17)5-6-18-12/h3-4,7H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one?
7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one has a molecular weight of 258.28 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,5-dimethyl-1,3-oxazol-2-yl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one is sourced from PubChem (CID 123210187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).