(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one

C14H16N4O3 — CID 156842869

IUPAC(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(Oc3ccn(C)n3)cc21
InChIInChI=1S/C14H16N4O3/c1-17-6-5-13(16-17)21-9-3-4-12-11(7-9)18(2)14(19)10(15)8-20-12/h3-7,10H,8,15H2,1-2H3/t10-/m0/s1
InChIKeyVYGBUOYEDMEASG-JTQLQIEISA-N
MW288.31 g/mol
LogP0.89
Rot. Bonds2

About (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 156842869) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID156842869
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESCN1C(=O)[C@@H](N)COc2ccc(Oc3ccn(C)n3)cc21
InChIInChI=1S/C14H16N4O3/c1-17-6-5-13(16-17)21-9-3-4-12-11(7-9)18(2)14(19)10(15)8-20-12/h3-7,10H,8,15H2,1-2H3/t10-/m0/s1
InChIKeyVYGBUOYEDMEASG-JTQLQIEISA-N
XLogP0.89
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-amino-7-(difluoromethoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 90351190
(3S)-3,7-diamino-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 154698028
3-amino-7-chloro-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 21091531
(3S)-3-amino-5-methyl-7-[(3R)-1-methylpyrrolidin-3-yl]oxy-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516367
2-[(3-amino-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)oxy]-2-cyclopropylacetamide;hydrochloride
CID 175596465
(3S)-3-amino-7-(3-hydroxy-3-methylbutoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516289
3-amino-5-methyl-7-methylsulfanyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 156843043
(3S)-3-amino-7-[(2-fluoro-4-pyridinyl)methoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516320
(3S)-3-amino-7-(3-cyclohexylpropoxy)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 167516373
(3S)-3-amino-5-methyl-7-(2-oxo-2-pyridin-2-ylethoxy)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 176729340
(3S)-3-amino-7-[2-(4-hydroxy-4-methylpiperidin-1-yl)ethoxy]-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 167516260
(3S)-3-amino-5-methyl-7-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2,3-dihydro-1,5-benzoxazepin-4-one;hydrochloride
CID 131744784

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one (CID 156842869) is (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one is CN1C(=O)[C@@H](N)COc2ccc(Oc3ccn(C)n3)cc21.
What is the InChIKey of (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is VYGBUOYEDMEASG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N4O3/c1-17-6-5-13(16-17)21-9-3-4-12-11(7-9)18(2)14(19)10(15)8-20-12/h3-7,10H,8,15H2,1-2H3/t10-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 288.31 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-7-(1-methylpyrazol-3-yl)oxy-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 156842869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).