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

C42H54N4O11 — CID 158058605

IUPAC4-(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
SMILESCC(C)(C)C(=O)N1CCOc2cc(C(=O)NO)ccc2C1.COC(=O)c1ccc2c(c1)OCCN(C(=O)C(C)(C)C)C2.COC(=O)c1ccc2c(c1)OCCNC2
InChIInChI=1S/C16H21NO4.C15H20N2O4.C11H13NO3/c1-16(2,3)15(19)17-7-8-21-13-9-11(14(18)20-4)5-6-12(13)10-17;1-15(2,3)14(19)17-6-7-21-12-8-10(13(18)16-20)4-5-11(12)9-17;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h5-6,9H,7-8,10H2,1-4H3;4-5,8,20H,6-7,9H2,1-3H3,(H,16,18);2-3,6,12H,4-5,7H2,1H3
InChIKeyFKJGUPPSNOYSAX-UHFFFAOYSA-N
MW790.91 g/mol
LogP4.77
Rot. Bonds3

About 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

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 (PubChem CID 158058605) has the molecular formula C42H54N4O11 and a molecular weight of 790.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID158058605
Molecular FormulaC42H54N4O11
Molecular Weight790.91 g/mol
Exact Mass790.38
IUPAC Name4-(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
SMILESCC(C)(C)C(=O)N1CCOc2cc(C(=O)NO)ccc2C1.COC(=O)c1ccc2c(c1)OCCN(C(=O)C(C)(C)C)C2.COC(=O)c1ccc2c(c1)OCCNC2
InChIInChI=1S/C16H21NO4.C15H20N2O4.C11H13NO3/c1-16(2,3)15(19)17-7-8-21-13-9-11(14(18)20-4)5-6-12(13)10-17;1-15(2,3)14(19)17-6-7-21-12-8-10(13(18)16-20)4-5-11(12)9-17;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h5-6,9H,7-8,10H2,1-4H3;4-5,8,20H,6-7,9H2,1-3H3,(H,16,18);2-3,6,12H,4-5,7H2,1H3
InChIKeyFKJGUPPSNOYSAX-UHFFFAOYSA-N
XLogP4.77
TPSA182.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.91
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 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

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
4-(3-butyl-1-benzothiophene-2-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 4-(3-butyl-1-benzothiophene-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 161014226
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
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
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-7-carboxamide
CID 122485771
4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
(3S)-3-ethyl-N-hydroxy-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide;methyl 3-ethyl-4-phenyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;methyl (3S)-3-ethyl-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate;sulfane
CID 157156652

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)C(=O)N1CCOc2cc(C(=O)NO)ccc2C1.COC(=O)c1ccc2c(c1)OCCN(C(=O)C(C)(C)C)C2.COC(=O)c1ccc2c(c1)OCCNC2.
What is the InChIKey of 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?
The InChIKey is FKJGUPPSNOYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.C15H20N2O4.C11H13NO3/c1-16(2,3)15(19)17-7-8-21-13-9-11(14(18)20-4)5-6-12(13)10-17;1-15(2,3)14(19)17-6-7-21-12-8-10(13(18)16-20)4-5-11(12)9-17;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h5-6,9H,7-8,10H2,1-4H3;4-5,8,20H,6-7,9H2,1-3H3,(H,16,18);2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 790.91 g/mol, XLogP of 4.77, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158058605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).