phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate

C17H17NO4 — CID 110780538

IUPACphenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)OCCCO2)Oc1ccccc1
InChIInChI=1S/C17H17NO4/c19-17(22-14-5-2-1-3-6-14)18-12-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19)
InChIKeyCJBLPTFJRZZKIR-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.14
Rot. Bonds3

About phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate

phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate (PubChem CID 110780538) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate.

Molecular Properties

Compound Namephenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
PubChem CID110780538
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Namephenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
SMILESO=C(NCc1ccc2c(c1)OCCCO2)Oc1ccccc1
InChIInChI=1S/C17H17NO4/c19-17(22-14-5-2-1-3-6-14)18-12-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19)
InChIKeyCJBLPTFJRZZKIR-UHFFFAOYSA-N
XLogP3.14
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805
phenyl N-[(3-oxo-4H-1,4-benzoxazin-7-yl)methyl]carbamate
CID 110738535
phenyl N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]carbamate
CID 110783576
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)propanamide;hydrochloride
CID 119307654
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenoxybenzamide
CID 27761128
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-3-(2-phenoxyethyl)guanidine
CID 111005137
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylcarbamoylamino)propanoic acid
CID 122000428
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,2-dimethyl-1-(2-phenoxyethyl)guanidine
CID 111274227

Frequently Asked Questions

What is the IUPAC name of phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate?
The IUPAC name of phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate (CID 110780538) is phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate.
What is the SMILES notation for phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate?
The canonical SMILES for phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate is O=C(NCc1ccc2c(c1)OCCCO2)Oc1ccccc1.
What is the InChIKey of phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate?
The InChIKey is CJBLPTFJRZZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c19-17(22-14-5-2-1-3-6-14)18-12-13-7-8-15-16(11-13)21-10-4-9-20-15/h1-3,5-8,11H,4,9-10,12H2,(H,18,19).
What are the key properties of phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate?
phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate is sourced from PubChem (CID 110780538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).