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

C50H54N4O11 — CID 160887002

IUPAC4-(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
SMILESCOC(=O)c1ccc2c(c1)OCCN(C(=O)c1c(C)cccc1C)C2.COC(=O)c1ccc2c(c1)OCCNC2.Cc1cccc(C)c1C(=O)N1CCOc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C20H21NO4.C19H20N2O4.C11H13NO3/c1-13-5-4-6-14(2)18(13)19(22)21-9-10-25-17-11-15(20(23)24-3)7-8-16(17)12-21;1-12-4-3-5-13(2)17(12)19(23)21-8-9-25-16-10-14(18(22)20-24)6-7-15(16)11-21;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h4-8,11H,9-10,12H2,1-3H3;3-7,10,24H,8-9,11H2,1-2H3,(H,20,22);2-3,6,12H,4-5,7H2,1H3
InChIKeySNTQQJFWLZYVSR-UHFFFAOYSA-N
MW887.00 g/mol
LogP6.54
Rot. Bonds5

About 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

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 (PubChem CID 160887002) has the molecular formula C50H54N4O11 and a molecular weight of 887.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID160887002
Molecular FormulaC50H54N4O11
Molecular Weight887.00 g/mol
Exact Mass886.38
IUPAC Name4-(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
SMILESCOC(=O)c1ccc2c(c1)OCCN(C(=O)c1c(C)cccc1C)C2.COC(=O)c1ccc2c(c1)OCCNC2.Cc1cccc(C)c1C(=O)N1CCOc2cc(C(=O)NO)ccc2C1
InChIInChI=1S/C20H21NO4.C19H20N2O4.C11H13NO3/c1-13-5-4-6-14(2)18(13)19(22)21-9-10-25-17-11-15(20(23)24-3)7-8-16(17)12-21;1-12-4-3-5-13(2)17(12)19(23)21-8-9-25-16-10-14(18(22)20-24)6-7-15(16)11-21;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h4-8,11H,9-10,12H2,1-3H3;3-7,10,24H,8-9,11H2,1-2H3,(H,20,22);2-3,6,12H,4-5,7H2,1H3
InChIKeySNTQQJFWLZYVSR-UHFFFAOYSA-N
XLogP6.54
TPSA182.27 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500887.00
LogP ≤ 56.54
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-(2,6-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 with MolForge

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Related Compounds

4-(2,6-dimethylbenzoyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440211
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-(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-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
N-hydroxy-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide;2,2,2-trifluoroacetic acid
CID 122438006
4-(1,3-benzodioxole-5-carbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440628
N-hydroxy-4-[2-(3-methoxyphenyl)-2-methylpropanoyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440154
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122440128
(1-methylcyclobutanecarbonyl) 2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxylate
CID 142799597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)OCCN(C(=O)c1c(C)cccc1C)C2.COC(=O)c1ccc2c(c1)OCCNC2.Cc1cccc(C)c1C(=O)N1CCOc2cc(C(=O)NO)ccc2C1.
What is the InChIKey of 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?
The InChIKey is SNTQQJFWLZYVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C19H20N2O4.C11H13NO3/c1-13-5-4-6-14(2)18(13)19(22)21-9-10-25-17-11-15(20(23)24-3)7-8-16(17)12-21;1-12-4-3-5-13(2)17(12)19(23)21-8-9-25-16-10-14(18(22)20-24)6-7-15(16)11-21;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h4-8,11H,9-10,12H2,1-3H3;3-7,10,24H,8-9,11H2,1-2H3,(H,20,22);2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 887.00 g/mol, XLogP of 6.54, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160887002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).