2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone

C22H21NO4 — CID 70909457

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone
SMILESCOc1ccc(C2=C3CC(C2)N(C(=O)c2ccc4c(c2)OCCO4)C3)cc1
InChIInChI=1S/C22H21NO4/c1-25-18-5-2-14(3-6-18)19-12-17-10-16(19)13-23(17)22(24)15-4-7-20-21(11-15)27-9-8-26-20/h2-7,11,17H,8-10,12-13H2,1H3
InChIKeyGDEBLFYSPWOVFX-UHFFFAOYSA-N
MW363.41 g/mol
LogP3.54
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone (PubChem CID 70909457) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone
PubChem CID70909457
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone
SMILESCOc1ccc(C2=C3CC(C2)N(C(=O)c2ccc4c(c2)OCCO4)C3)cc1
InChIInChI=1S/C22H21NO4/c1-25-18-5-2-14(3-6-18)19-12-17-10-16(19)13-23(17)22(24)15-4-7-20-21(11-15)27-9-8-26-20/h2-7,11,17H,8-10,12-13H2,1H3
InChIKeyGDEBLFYSPWOVFX-UHFFFAOYSA-N
XLogP3.54
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 9320558
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)-5-methylmorpholin-4-yl]methanone
CID 110369613
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)morpholin-4-yl]methanone
CID 110327211
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3-methoxyphenyl)methanone
CID 1024182
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 60786281
N-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5240164
[(3S,4R)-3-amino-4-(4-methoxyphenyl)pyrrolidin-1-yl]-(1,3-benzodioxol-5-yl)methanone
CID 133111430
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-(3,5-dimethoxyphenyl)methanone
CID 5236428
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 46578887
1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 71631880

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone (CID 70909457) is 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone is COc1ccc(C2=C3CC(C2)N(C(=O)c2ccc4c(c2)OCCO4)C3)cc1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone?
The InChIKey is GDEBLFYSPWOVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-25-18-5-2-14(3-6-18)19-12-17-10-16(19)13-23(17)22(24)15-4-7-20-21(11-15)27-9-8-26-20/h2-7,11,17H,8-10,12-13H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone has a molecular weight of 363.41 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[5-(4-methoxyphenyl)-2-azabicyclo[2.2.1]hept-4-en-2-yl]methanone is sourced from PubChem (CID 70909457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).