(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

C16H19NO4 — CID 142799597

IUPAC(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCC1(C(=O)OC(=O)c2ccc3c(c2)OCCNC3)CCC1
InChIInChI=1S/C16H19NO4/c1-16(5-2-6-16)15(19)21-14(18)11-3-4-12-10-17-7-8-20-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyCMTRXLZISQBPOC-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.04
Rot. Bonds2

About (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate

(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (PubChem CID 142799597) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Name(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
PubChem CID142799597
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
SMILESCC1(C(=O)OC(=O)c2ccc3c(c2)OCCNC3)CCC1
InChIInChI=1S/C16H19NO4/c1-16(5-2-6-16)15(19)21-14(18)11-3-4-12-10-17-7-8-20-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3
InChIKeyCMTRXLZISQBPOC-UHFFFAOYSA-N
XLogP2.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-hydroxy-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine-9-carboxamide
CID 122439175
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
4-(2,2-dimethylpropanoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,2-dimethylpropanoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 158058605
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(2,6-dimethylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 160887002
2,3,4,5-tetrahydro-1,4-benzoxazepin-8-ol
CID 83826794
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-7-carboxamide
CID 122485771
1-[4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepin-8-yl]-2-hydroxyethanone;methyl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 161426703
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperidin-4-yl)methanone
CID 116567636
9-oxo-2-oxa-8,11-diazabicyclo[11.4.0]heptadeca-1(13),14,16-triene-16-carboxylic acid
CID 155992279
carbamoyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 91560040
2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl benzoate;hydrochloride
CID 86647851

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate (CID 142799597) is (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is CC1(C(=O)OC(=O)c2ccc3c(c2)OCCNC3)CCC1.
What is the InChIKey of (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
The InChIKey is CMTRXLZISQBPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(5-2-6-16)15(19)21-14(18)11-3-4-12-10-17-7-8-20-13(12)9-11/h3-4,9,17H,2,5-8,10H2,1H3.
What are the key properties of (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate?
(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 142799597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).