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

C15H15NO5 — CID 18100306

IUPAC(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1cc(COC(=O)c2ccc3c(c2)OCCCO3)on1
InChIInChI=1S/C15H15NO5/c1-10-7-12(21-16-10)9-20-15(17)11-3-4-13-14(8-11)19-6-2-5-18-13/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyVQHQAWDHAHNSSM-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.50
Rot. Bonds3

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

(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 18100306) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID18100306
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Name(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCc1cc(COC(=O)c2ccc3c(c2)OCCCO3)on1
InChIInChI=1S/C15H15NO5/c1-10-7-12(21-16-10)9-20-15(17)11-3-4-13-14(8-11)19-6-2-5-18-13/h3-4,7-8H,2,5-6,9H2,1H3
InChIKeyVQHQAWDHAHNSSM-UHFFFAOYSA-N
XLogP2.50
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3,5-dimethyl-1,2-oxazol-4-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192237
(3-methyl-1,2-oxazol-5-yl)methyl 3-hydroxy-4-methylbenzoate
CID 18123565
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
(4-fluorophenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 39817576
(3-methyl-1,2-oxazol-5-yl)methyl 4-(1,3-dithiolan-2-yl)benzoate
CID 33084402
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18192264
but-2-enyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 71900581
(3-methyl-1,2-oxazol-5-yl)methyl 4-acetamidobenzoate
CID 18098473
[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
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
(5-hydroxy-4-oxopyran-2-yl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 10267008

Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 18100306) is (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is Cc1cc(COC(=O)c2ccc3c(c2)OCCCO3)on1.
What is the InChIKey of (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is VQHQAWDHAHNSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-10-7-12(21-16-10)9-20-15(17)11-3-4-13-14(8-11)19-6-2-5-18-13/h3-4,7-8H,2,5-6,9H2,1H3.
What are the key properties of (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
(3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 289.29 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-oxazol-5-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 18100306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).