7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

C17H21NO3 — CID 117463717

IUPAC7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1c(C2(N=C=O)CCC2)ccc2c1OCCCO2
InChIInChI=1S/C17H21NO3/c1-12(2)15-13(17(18-11-19)7-3-8-17)5-6-14-16(15)21-10-4-9-20-14/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyWZKRNQGLZQFVDF-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.69
Rot. Bonds3

About 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine

7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (PubChem CID 117463717) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.

Molecular Properties

Compound Name7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
PubChem CID117463717
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine
SMILESCC(C)c1c(C2(N=C=O)CCC2)ccc2c1OCCCO2
InChIInChI=1S/C17H21NO3/c1-12(2)15-13(17(18-11-19)7-3-8-17)5-6-14-16(15)21-10-4-9-20-14/h5-6,12H,3-4,7-10H2,1-2H3
InChIKeyWZKRNQGLZQFVDF-UHFFFAOYSA-N
XLogP3.69
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117364803
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclopentan-1-amine
CID 117440825
6-(1-isocyanatocyclobutyl)-5-methylsulfonyl-2,3-dihydro-1,4-benzodioxine
CID 117494119
8-chloro-6-(1-isocyanatocyclobutyl)-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 117492691
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)cyclohexan-1-amine
CID 117467764
5-ethyl-6-(1-isocyanatocyclopropyl)-2,3-dihydro-1,4-benzodioxine
CID 117364695
1-(5-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropan-1-amine
CID 84796229
8-(1-isocyanatocyclobutyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117406854
5-(1-isocyanatocyclobutyl)-6-propan-2-yl-1,3-benzodioxole
CID 117401658
4-fluoro-5-(1-isocyanatocyclopentyl)-2,3-dihydro-1-benzofuran
CID 117370100
1-(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanone
CID 84697648
1-[(6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]cyclopropan-1-amine
CID 117408202

Frequently Asked Questions

What is the IUPAC name of 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The IUPAC name of 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine (CID 117463717) is 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine.
What is the SMILES notation for 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The canonical SMILES for 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is CC(C)c1c(C2(N=C=O)CCC2)ccc2c1OCCCO2.
What is the InChIKey of 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
The InChIKey is WZKRNQGLZQFVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-12(2)15-13(17(18-11-19)7-3-8-17)5-6-14-16(15)21-10-4-9-20-14/h5-6,12H,3-4,7-10H2,1-2H3.
What are the key properties of 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine?
7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine has a molecular weight of 287.36 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-isocyanatocyclobutyl)-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepine is sourced from PubChem (CID 117463717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).