(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C16H17NO5 — CID 18192237

IUPAC(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1noc(C)c1COC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17NO5/c1-10-13(11(2)22-17-10)9-21-16(18)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyFFSYWQTVLSXNPU-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.81
Rot. Bonds3

About (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18192237) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18192237
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Name(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1noc(C)c1COC(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H17NO5/c1-10-13(11(2)22-17-10)9-21-16(18)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8H,3,6-7,9H2,1-2H3
InChIKeyFFSYWQTVLSXNPU-UHFFFAOYSA-N
XLogP2.81
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100306
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392584
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1-methylpyrazole-4-carboxylate
CID 18122654
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 7276513
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-methyl-4-oxobutanamide
CID 55641485
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,5-dimethoxy-4-methylbenzoate
CID 3881319
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
N'-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9401355
[2-[di(propan-2-yl)amino]-2-oxoethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 55368032
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18192237) is (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is Cc1noc(C)c1COC(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is FFSYWQTVLSXNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-10-13(11(2)22-17-10)9-21-16(18)12-4-5-14-15(8-12)20-7-3-6-19-14/h4-5,8H,3,6-7,9H2,1-2H3.
What are the key properties of (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18192237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).