[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone

C23H25NO3 — CID 123170030

IUPAC[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone
SMILESCC1C2Cc3ccccc3C1(C)CCN2C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H25NO3/c1-15-18-13-16-7-3-4-8-17(16)23(15,2)11-12-24(18)22(25)21-14-26-19-9-5-6-10-20(19)27-21/h3-10,15,18,21H,11-14H2,1-2H3/t15?,18?,21-,23?/m1/s1
InChIKeyVHXMRQPEDURYLP-KMLQZWLPSA-N
MW363.46 g/mol
LogP3.58
Rot. Bonds1

About [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone (PubChem CID 123170030) has the molecular formula C23H25NO3 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone.

Molecular Properties

Compound Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone
PubChem CID123170030
Molecular FormulaC23H25NO3
Molecular Weight363.46 g/mol
Exact Mass363.18
IUPAC Name[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone
SMILESCC1C2Cc3ccccc3C1(C)CCN2C(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C23H25NO3/c1-15-18-13-16-7-3-4-8-17(16)23(15,2)11-12-24(18)22(25)21-14-26-19-9-5-6-10-20(19)27-21/h3-10,15,18,21H,11-14H2,1-2H3/t15?,18?,21-,23?/m1/s1
InChIKeyVHXMRQPEDURYLP-KMLQZWLPSA-N
XLogP3.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone with MolForge

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[(2S)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 129428008
(1R,9S,13S)-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene;hydrobromide
CID 3048328
2,3-dihydro-1,4-benzodioxin-3-yl-(2,5-dimethylmorpholin-4-yl)methanone
CID 47163096
2,3-dihydro-1,4-benzodioxin-3-yl(2,3-dihydroindol-1-yl)methanone
CID 2999350
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
lithium (2S)-1-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2-ethyl-3-methylpiperidine-3-carboxylate
CID 25176121
3-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)-1-phenylpropan-1-one;hydrochloride
CID 21152277
2,3-dihydro-1,4-benzodioxin-3-yl-(2-methyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)methanone
CID 43595621
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79507163
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25329298

Frequently Asked Questions

What is the IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone?
The IUPAC name of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone (CID 123170030) is [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone.
What is the SMILES notation for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone?
The canonical SMILES for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone is CC1C2Cc3ccccc3C1(C)CCN2C(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone?
The InChIKey is VHXMRQPEDURYLP-KMLQZWLPSA-N. The full InChI is InChI=1S/C23H25NO3/c1-15-18-13-16-7-3-4-8-17(16)23(15,2)11-12-24(18)22(25)21-14-26-19-9-5-6-10-20(19)27-21/h3-10,15,18,21H,11-14H2,1-2H3/t15?,18?,21-,23?/m1/s1.
What are the key properties of [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone?
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone has a molecular weight of 363.46 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-10-yl)methanone is sourced from PubChem (CID 123170030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).