1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone

C14H16ClNO3 — CID 117452218

IUPAC1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(cc1Cl)OCC1(CC1)CO2
InChIInChI=1S/C14H16ClNO3/c1-16-6-11(17)9-4-12-13(5-10(9)15)19-8-14(2-3-14)7-18-12/h4-5,16H,2-3,6-8H2,1H3
InChIKeyINMMYFSTHIOAEH-UHFFFAOYSA-N
MW281.74 g/mol
LogP2.29
Rot. Bonds3

About 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone

1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone (PubChem CID 117452218) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
PubChem CID117452218
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(cc1Cl)OCC1(CC1)CO2
InChIInChI=1S/C14H16ClNO3/c1-16-6-11(17)9-4-12-13(5-10(9)15)19-8-14(2-3-14)7-18-12/h4-5,16H,2-3,6-8H2,1H3
InChIKeyINMMYFSTHIOAEH-UHFFFAOYSA-N
XLogP2.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone with MolForge

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Related Compounds

2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-ol
CID 84690726
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propan-2-ol
CID 117425419
1-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)ethanone
CID 117384682
1-(7-chloro-4-methyl-1,3-benzodioxol-5-yl)-2-(methylamino)ethanone
CID 84702820
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
7-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carboxylic acid
CID 117481519
1-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-2-(methylamino)ethanone
CID 117432206
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-methylpropan-2-amine
CID 117452697
1-[(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)methyl]cyclopropan-1-amine
CID 117448914
1-(9-chloro-6-propan-2-yl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117479462
3-(6-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)propanoic acid
CID 117454332

Frequently Asked Questions

What is the IUPAC name of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone (CID 117452218) is 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone is CNCC(=O)c1cc2c(cc1Cl)OCC1(CC1)CO2.
What is the InChIKey of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone?
The InChIKey is INMMYFSTHIOAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-16-6-11(17)9-4-12-13(5-10(9)15)19-8-14(2-3-14)7-18-12/h4-5,16H,2-3,6-8H2,1H3.
What are the key properties of 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone?
1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone has a molecular weight of 281.74 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chlorospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117452218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).