N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide

C14H18N2O3 — CID 110790118

IUPACN-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
SMILESCCC(=O)NCCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H18N2O3/c1-2-13(17)15-7-5-10-3-4-12-11(9-10)16-14(18)6-8-19-12/h3-4,9H,2,5-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyKRGZJOCQPZHOFY-UHFFFAOYSA-N
MW262.31 g/mol
LogP1.48
Rot. Bonds4

About N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide

N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide (PubChem CID 110790118) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide.

Molecular Properties

Compound NameN-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
PubChem CID110790118
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide
SMILESCCC(=O)NCCc1ccc2c(c1)NC(=O)CCO2
InChIInChI=1S/C14H18N2O3/c1-2-13(17)15-7-5-10-3-4-12-11(9-10)16-14(18)6-8-19-12/h3-4,9H,2,5-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyKRGZJOCQPZHOFY-UHFFFAOYSA-N
XLogP1.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]benzamide
CID 110790137
1-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775255
7-(2-chloroethyl)-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82473509
3,3-dimethyl-N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]butanamide
CID 110783804
5-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)pentanoic acid
CID 82501267
N-benzyl-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770722
N-[(4-fluorophenyl)methyl]-2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)acetamide
CID 110770729
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]-3-phenylpropanamide
CID 110783785
N-[2-(3-chlorophenyl)ethyl]-4-oxo-3,5-dihydro-2H-1,5-benzoxazepine-7-carboxamide
CID 110764009
N-[(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)methyl]propane-1-sulfonamide
CID 110783827
3-(4-fluorophenyl)-N-[2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]propanamide
CID 110789938
2,2-dimethyl-3-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)propanoic acid
CID 82485904

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide?
The IUPAC name of N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide (CID 110790118) is N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide.
What is the SMILES notation for N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide?
The canonical SMILES for N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide is CCC(=O)NCCc1ccc2c(c1)NC(=O)CCO2.
What is the InChIKey of N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide?
The InChIKey is KRGZJOCQPZHOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-2-13(17)15-7-5-10-3-4-12-11(9-10)16-14(18)6-8-19-12/h3-4,9H,2,5-8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide?
N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide has a molecular weight of 262.31 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-7-yl)ethyl]propanamide is sourced from PubChem (CID 110790118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).