N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

C21H21N3O4 — CID 110211044

IUPACN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C21H21N3O4/c1-13(24-17-7-3-2-5-14(17)6-4-8-20(24)26)21(27)22-15-9-10-16-18(11-15)28-12-19(25)23-16/h2-3,5,7,9-11,13H,4,6,8,12H2,1H3,(H,22,27)(H,23,25)
InChIKeyICVRGGLYBNGMFP-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.71
Rot. Bonds3

About N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (PubChem CID 110211044) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.

Molecular Properties

Compound NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
PubChem CID110211044
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
SMILESCC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1C(=O)CCCc2ccccc21
InChIInChI=1S/C21H21N3O4/c1-13(24-17-7-3-2-5-14(17)6-4-8-20(24)26)21(27)22-15-9-10-16-18(11-15)28-12-19(25)23-16/h2-3,5,7,9-11,13H,4,6,8,12H2,1H3,(H,22,27)(H,23,25)
InChIKeyICVRGGLYBNGMFP-UHFFFAOYSA-N
XLogP2.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-pyrrolidin-1-ylpropanamide
CID 110226362
(2R)-N-(5-methyl-1,2-oxazol-3-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831102
(2S)-N-cyclopentyl-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 92886787
(1R)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 125145379
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831135
(2S)-N-(6-methyl-2-pyridinyl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831115
1-(2-methyl-1-phenylpropyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893280
2-amino-N-(3-oxo-4H-1,4-benzoxazin-7-yl)pentanamide;hydrochloride
CID 119279078
1-[1-(2-methylphenyl)ethyl]-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
CID 78893226
(2S)-2-(4-methyl-1-phenylpyrazol-3-yl)oxy-N-(3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 100819808
1-(3-methylbutyl)-3-(3-oxo-4H-1,4-benzoxazin-7-yl)urea
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N-(3-oxo-4H-1,4-benzoxazin-7-yl)pyridine-2-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The IUPAC name of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide (CID 110211044) is N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide.
What is the SMILES notation for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The canonical SMILES for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is CC(C(=O)Nc1ccc2c(c1)OCC(=O)N2)N1C(=O)CCCc2ccccc21.
What is the InChIKey of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
The InChIKey is ICVRGGLYBNGMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13(24-17-7-3-2-5-14(17)6-4-8-20(24)26)21(27)22-15-9-10-16-18(11-15)28-12-19(25)23-16/h2-3,5,7,9-11,13H,4,6,8,12H2,1H3,(H,22,27)(H,23,25).
What are the key properties of N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide?
N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide has a molecular weight of 379.42 g/mol, XLogP of 2.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide is sourced from PubChem (CID 110211044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).