N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

C18H23ClN2O3 — CID 140827184

IUPACN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3.ClH/c21-17(13-1-2-14-15(11-13)23-10-9-22-14)19-16-12-3-7-20(8-4-12)18(16)5-6-18;/h1-2,11-12,16H,3-10H2,(H,19,21);1H
InChIKeyIDFOADRFIWJLKG-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.24
Rot. Bonds2

About N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride

N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (PubChem CID 140827184) has the molecular formula C18H23ClN2O3 and a molecular weight of 350.85 g/mol. Its IUPAC name is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
PubChem CID140827184
Molecular FormulaC18H23ClN2O3
Molecular Weight350.85 g/mol
Exact Mass350.14
IUPAC NameN-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
SMILESCl.O=C(NC1C2CCN(CC2)C12CC2)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H22N2O3.ClH/c21-17(13-1-2-14-15(11-13)23-10-9-22-14)19-16-12-3-7-20(8-4-12)18(16)5-6-18;/h1-2,11-12,16H,3-10H2,(H,19,21);1H
InChIKeyIDFOADRFIWJLKG-UHFFFAOYSA-N
XLogP2.24
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride with MolForge

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Related Compounds

N-(1-azabicyclo[3.2.1]octan-3-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 22313423
N-[(3R)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-2,2-difluoro-1,3-benzodioxole-5-carboxamide
CID 121413631
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-ylfuro[3,2-b]pyridine-5-carboxamide;hydrochloride
CID 140827181
N-[(3R)-1-cyclopropylpyrrolidin-3-yl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 94796962
N-(2-aminocyclopentyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 63251687
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431
N-(2,3-dimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 25162668
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
N-(cyclopentylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 39212067
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
N-[4-(azepan-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 7582189
N-(1-propan-2-ylpiperidin-4-yl)-1,3-benzodioxole-5-carboxamide
CID 51194544

Frequently Asked Questions

What is the IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The IUPAC name of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride (CID 140827184) is N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride.
What is the SMILES notation for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The canonical SMILES for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is Cl.O=C(NC1C2CCN(CC2)C12CC2)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
The InChIKey is IDFOADRFIWJLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.ClH/c21-17(13-1-2-14-15(11-13)23-10-9-22-14)19-16-12-3-7-20(8-4-12)18(16)5-6-18;/h1-2,11-12,16H,3-10H2,(H,19,21);1H.
What are the key properties of N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride?
N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride is sourced from PubChem (CID 140827184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).