5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one

C25H28N4O3 — CID 142375280

IUPAC5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one
SMILESCCC(=O)c1nc2n(n1)C(c1ccccc1)CC2C.CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C15H17N3O.C10H11NO2/c1-3-13(19)14-16-15-10(2)9-12(18(15)17-14)11-7-5-4-6-8-11;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h4-8,10,12H,3,9H2,1-2H3;2-5H,6-7H2,1H3
InChIKeyJKNKGXYDPYZUBF-UHFFFAOYSA-N
MW432.52 g/mol
LogP4.40
Rot. Bonds3

About 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one

5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one (PubChem CID 142375280) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one.

Molecular Properties

Compound Name5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one
PubChem CID142375280
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one
SMILESCCC(=O)c1nc2n(n1)C(c1ccccc1)CC2C.CN1C(=O)CCOc2ccccc21
InChIInChI=1S/C15H17N3O.C10H11NO2/c1-3-13(19)14-16-15-10(2)9-12(18(15)17-14)11-7-5-4-6-8-11;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h4-8,10,12H,3,9H2,1-2H3;2-5H,6-7H2,1H3
InChIKeyJKNKGXYDPYZUBF-UHFFFAOYSA-N
XLogP4.40
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;8-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyrazine-2-carboxamide
CID 145225064
1-(5-fluoro-7-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one
CID 155089622
ethyl (5S,7R)-7-hydroxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylate
CID 134571894
tert-butyl carbamate;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;molecular hydrogen
CID 144684381
2-bromo-1-(7-fluoro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)ethanone
CID 137408362
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;2-methylpropane;4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 145225301
5-[(4-chlorophenyl)methyl]-1,2-oxazole-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 144684504
5-chloro-1H-pyrazolo[4,3-b]pyridine-3-carboxamide;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225708
(5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazole-2-carboxylic acid
CID 175031512
1,1-dimethyl-3H-furo[3,4-c]pyridine-6-carboxamide;ethane;5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 145225456
[(5R,7R)-7-chloro-7-deuterio-5-phenyl-5,6-dihydropyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 138504549
[(5S,7S)-7-chloro-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl]-cyclopropylmethanone
CID 137408553

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one?
The IUPAC name of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one (CID 142375280) is 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one.
What is the SMILES notation for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one?
The canonical SMILES for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one is CCC(=O)c1nc2n(n1)C(c1ccccc1)CC2C.CN1C(=O)CCOc2ccccc21.
What is the InChIKey of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one?
The InChIKey is JKNKGXYDPYZUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O.C10H11NO2/c1-3-13(19)14-16-15-10(2)9-12(18(15)17-14)11-7-5-4-6-8-11;1-11-8-4-2-3-5-9(8)13-7-6-10(11)12/h4-8,10,12H,3,9H2,1-2H3;2-5H,6-7H2,1H3.
What are the key properties of 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one?
5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one has a molecular weight of 432.52 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one;1-(7-methyl-5-phenyl-6,7-dihydro-5H-pyrrolo[1,2-b][1,2,4]triazol-2-yl)propan-1-one is sourced from PubChem (CID 142375280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).