5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

C14H16N2O3 — CID 110764086

IUPAC5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H16N2O3/c1-3-7-15-14(18)10-4-5-12-11(9-10)16(2)13(17)6-8-19-12/h3-5,9H,1,6-8H2,2H3,(H,15,18)
InChIKeySWMIQPALMMXIOC-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.35
Rot. Bonds3

About 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide

5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (PubChem CID 110764086) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.

Molecular Properties

Compound Name5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
PubChem CID110764086
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide
SMILESC=CCNC(=O)c1ccc2c(c1)N(C)C(=O)CCO2
InChIInChI=1S/C14H16N2O3/c1-3-7-15-14(18)10-4-5-12-11(9-10)16(2)13(17)6-8-19-12/h3-5,9H,1,6-8H2,2H3,(H,15,18)
InChIKeySWMIQPALMMXIOC-UHFFFAOYSA-N
XLogP1.35
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-methyl-7-[2-(methylamino)propanoyl]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501038
7-(azepane-1-carbonyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 110764143
2-methyl-1,3-dioxo-N-prop-2-enylisoindole-5-carboxamide
CID 46679809
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-(2-methylpropyl)acetamide
CID 110770822
4-methyl-N-(2-morpholin-4-ylethyl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110763836
2-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-N-pentylacetamide
CID 110770862
5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepine-7-carbaldehyde
CID 82230292
1-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)-3-phenylurea
CID 110774643
3-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)propanoic acid
CID 82232417
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)pyridine-3-carboxamide
CID 110778376
1-[(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-7-yl)methyl]-3-propan-2-ylurea
CID 110775263
7-acetyl-5-(3-oxobutyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 117100005

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The IUPAC name of 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide (CID 110764086) is 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide.
What is the SMILES notation for 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The canonical SMILES for 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is C=CCNC(=O)c1ccc2c(c1)N(C)C(=O)CCO2.
What is the InChIKey of 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
The InChIKey is SWMIQPALMMXIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-7-15-14(18)10-4-5-12-11(9-10)16(2)13(17)6-8-19-12/h3-5,9H,1,6-8H2,2H3,(H,15,18).
What are the key properties of 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide?
5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide has a molecular weight of 260.29 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-N-prop-2-enyl-2,3-dihydro-1,5-benzoxazepine-7-carboxamide is sourced from PubChem (CID 110764086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).