3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide

C15H19N3O4 — CID 69319529

IUPAC3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
SMILESNC(=O)CCNC(=O)CCN1C(=O)CCOc2ccccc21
InChIInChI=1S/C15H19N3O4/c16-13(19)5-8-17-14(20)6-9-18-11-3-1-2-4-12(11)22-10-7-15(18)21/h1-4H,5-10H2,(H2,16,19)(H,17,20)
InChIKeyBJBKRGWMESJSFJ-UHFFFAOYSA-N
MW305.33 g/mol
LogP0.18
Rot. Bonds6

About 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide

3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide (PubChem CID 69319529) has the molecular formula C15H19N3O4 and a molecular weight of 305.33 g/mol. Its IUPAC name is 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide.

Molecular Properties

Compound Name3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
PubChem CID69319529
Molecular FormulaC15H19N3O4
Molecular Weight305.33 g/mol
Exact Mass305.14
IUPAC Name3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide
SMILESNC(=O)CCNC(=O)CCN1C(=O)CCOc2ccccc21
InChIInChI=1S/C15H19N3O4/c16-13(19)5-8-17-14(20)6-9-18-11-3-1-2-4-12(11)22-10-7-15(18)21/h1-4H,5-10H2,(H2,16,19)(H,17,20)
InChIKeyBJBKRGWMESJSFJ-UHFFFAOYSA-N
XLogP0.18
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoate
CID 43627739
N-(2-morpholin-4-ylethyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3240979
N-[2-(azepan-1-ium-1-yl)ethyl]-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 3551660
3-(3-oxo-1,4-benzoxazin-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 17403868
3-(7-acetyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanamide
CID 117100010
N-(3-cyclopentylpropyl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 38857092
2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)-N-propan-2-ylacetamide
CID 18107960
2-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]-2-phenylacetamide
CID 71900075
2,2-dimethyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoylamino]propanoic acid
CID 119249168
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630079
N-(2-chlorophenyl)-2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetamide
CID 9032039
N-(3-methylbutyl)-4-(3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42787992

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide?
The IUPAC name of 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide (CID 69319529) is 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide.
What is the SMILES notation for 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide?
The canonical SMILES for 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide is NC(=O)CCNC(=O)CCN1C(=O)CCOc2ccccc21.
What is the InChIKey of 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide?
The InChIKey is BJBKRGWMESJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4/c16-13(19)5-8-17-14(20)6-9-18-11-3-1-2-4-12(11)22-10-7-15(18)21/h1-4H,5-10H2,(H2,16,19)(H,17,20).
What are the key properties of 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide?
3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide has a molecular weight of 305.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)propanoylamino]propanamide is sourced from PubChem (CID 69319529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).