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

C47H59N3O11 — CID 161426703

IUPAC1-[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
SMILESCOC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2.COC(=O)c1ccc2c(c1)OCCNC2.O=C(CO)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/2C18H23NO4.C11H13NO3/c1-22-18(21)14-7-8-15-12-19(9-10-23-16(15)11-14)17(20)13-5-3-2-4-6-13;20-12-16(21)14-6-7-15-11-19(8-9-23-17(15)10-14)18(22)13-4-2-1-3-5-13;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h7-8,11,13H,2-6,9-10,12H2,1H3;6-7,10,13,20H,1-5,8-9,11-12H2;2-3,6,12H,4-5,7H2,1H3
InChIKeyVXLIXASOWCWMCB-UHFFFAOYSA-N
MW842.00 g/mol
LogP5.89
Rot. Bonds6

About 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

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 (PubChem CID 161426703) has the molecular formula C47H59N3O11 and a molecular weight of 842.00 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID161426703
Molecular FormulaC47H59N3O11
Molecular Weight842.00 g/mol
Exact Mass841.41
IUPAC Name1-[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
SMILESCOC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2.COC(=O)c1ccc2c(c1)OCCNC2.O=C(CO)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2
InChIInChI=1S/2C18H23NO4.C11H13NO3/c1-22-18(21)14-7-8-15-12-19(9-10-23-16(15)11-14)17(20)13-5-3-2-4-6-13;20-12-16(21)14-6-7-15-11-19(8-9-23-17(15)10-14)18(22)13-4-2-1-3-5-13;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h7-8,11,13H,2-6,9-10,12H2,1H3;6-7,10,13,20H,1-5,8-9,11-12H2;2-3,6,12H,4-5,7H2,1H3
InChIKeyVXLIXASOWCWMCB-UHFFFAOYSA-N
XLogP5.89
TPSA170.24 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500842.00
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
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
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 145134175
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
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
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
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-8-carboxamide
CID 138050963
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
methyl 4-(2,3,4,5-tetrahydro-1,4-benzoxazepin-7-yl)benzoate;hydrochloride
CID 66820482
methyl 4-[3-(propylamino)-1-benzothiophene-2-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122440128

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2.COC(=O)c1ccc2c(c1)OCCNC2.O=C(CO)c1ccc2c(c1)OCCN(C(=O)C1CCCCC1)C2.
What is the InChIKey of 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?
The InChIKey is VXLIXASOWCWMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H23NO4.C11H13NO3/c1-22-18(21)14-7-8-15-12-19(9-10-23-16(15)11-14)17(20)13-5-3-2-4-6-13;20-12-16(21)14-6-7-15-11-19(8-9-23-17(15)10-14)18(22)13-4-2-1-3-5-13;1-14-11(13)8-2-3-9-7-12-4-5-15-10(9)6-8/h7-8,11,13H,2-6,9-10,12H2,1H3;6-7,10,13,20H,1-5,8-9,11-12H2;2-3,6,12H,4-5,7H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 842.00 g/mol, XLogP of 5.89, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161426703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).