2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone

C14H17NO3 — CID 117370349

IUPAC2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
SMILESCNCC(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C14H17NO3/c1-15-7-11(16)10-2-3-12-13(6-10)18-9-14(4-5-14)8-17-12/h2-3,6,15H,4-5,7-9H2,1H3
InChIKeyFWDSGBSDVIBROS-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.64
Rot. Bonds3

About 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone

2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone (PubChem CID 117370349) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone.

Molecular Properties

Compound Name2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
PubChem CID117370349
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
SMILESCNCC(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C14H17NO3/c1-15-7-11(16)10-2-3-12-13(6-10)18-9-14(4-5-14)8-17-12/h2-3,6,15H,4-5,7-9H2,1H3
InChIKeyFWDSGBSDVIBROS-UHFFFAOYSA-N
XLogP1.64
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
CID 117452218
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604159
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]acetamide
CID 82116531
N-(2-morpholin-4-ylethyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100605642
N-(4-ethoxyphenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604958
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
N-(3,4-dichlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604856
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(methylaminomethyl)cyclopropyl]methanone
CID 116921337

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone?
The IUPAC name of 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone (CID 117370349) is 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone.
What is the SMILES notation for 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone?
The canonical SMILES for 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone is CNCC(=O)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone?
The InChIKey is FWDSGBSDVIBROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-15-7-11(16)10-2-3-12-13(6-10)18-9-14(4-5-14)8-17-12/h2-3,6,15H,4-5,7-9H2,1H3.
What are the key properties of 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone?
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone has a molecular weight of 247.29 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone is sourced from PubChem (CID 117370349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).