ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

C21H31NO5 — CID 145134175

IUPACethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCOC(C)(C)C1)C2
InChIInChI=1S/C19H25NO5.C2H6/c1-19(2)11-14(6-8-25-19)17(21)20-7-9-24-16-10-13(18(22)23-3)4-5-15(16)12-20;1-2/h4-5,10,14H,6-9,11-12H2,1-3H3;1-2H3
InChIKeyCMXHBGGUKVNFBU-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.43
Rot. Bonds2

About ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate

ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (PubChem CID 145134175) has the molecular formula C21H31NO5 and a molecular weight of 377.48 g/mol. Its IUPAC name is ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
PubChem CID145134175
Molecular FormulaC21H31NO5
Molecular Weight377.48 g/mol
Exact Mass377.22
IUPAC Nameethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCOC(C)(C)C1)C2
InChIInChI=1S/C19H25NO5.C2H6/c1-19(2)11-14(6-8-25-19)17(21)20-7-9-24-16-10-13(18(22)23-3)4-5-15(16)12-20;1-2/h4-5,10,14H,6-9,11-12H2,1-3H3;1-2H3
InChIKeyCMXHBGGUKVNFBU-UHFFFAOYSA-N
XLogP3.43
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate with MolForge

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Related Compounds

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
(3S)-4-[(4R)-2,2-dimethyloxane-4-carbonyl]-N-hydroxy-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440523
propan-2-yl 4-(cyclohexanecarbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122451292
4-(4,4-difluorocyclohexanecarbonyl)-N-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440115
N-hydroxy-4-(oxolane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122440159
ethyl 4-[(3S)-oxane-3-carbonyl]-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 138573038
4-(oxane-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylic acid
CID 122440453
[(4S)-2,2-dimethyloxan-4-yl]-[9-methoxy-7-(6-methoxypyridazin-3-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 26350411
methyl (3S)-4-(1-acetylpiperidine-4-carbonyl)-3-methyl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
CID 158354642
N-hydroxy-4-(4-methoxypiperidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxamide
CID 122438089
methyl 4-pyridin-3-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate
CID 122438130
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

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The IUPAC name of ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate (CID 145134175) is ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate.
What is the SMILES notation for ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The canonical SMILES for ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is CC.COC(=O)c1ccc2c(c1)OCCN(C(=O)C1CCOC(C)(C)C1)C2.
What is the InChIKey of ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
The InChIKey is CMXHBGGUKVNFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5.C2H6/c1-19(2)11-14(6-8-25-19)17(21)20-7-9-24-16-10-13(18(22)23-3)4-5-15(16)12-20;1-2/h4-5,10,14H,6-9,11-12H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate?
ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate has a molecular weight of 377.48 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(2,2-dimethyloxane-4-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate is sourced from PubChem (CID 145134175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).