2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

C23H32N2O3 — CID 166616740

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccc5c4OCCO5)C3)CN12
InChIInChI=1S/C23H32N2O3/c1-2-5-18-6-3-8-20-17-12-16(14-25(18)20)13-24(15-17)23(26)19-7-4-9-21-22(19)28-11-10-27-21/h4,7,9,16-18,20H,2-3,5-6,8,10-15H2,1H3/t16-,17+,18-,20-/m0/s1
InChIKeyXWWKPJCXZWGKSR-DMUMMCEESA-N
MW384.52 g/mol
LogP3.57
Rot. Bonds3

About 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (PubChem CID 166616740) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
PubChem CID166616740
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
SMILESCCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccc5c4OCCO5)C3)CN12
InChIInChI=1S/C23H32N2O3/c1-2-5-18-6-3-8-20-17-12-16(14-25(18)20)13-24(15-17)23(26)19-7-4-9-21-22(19)28-11-10-27-21/h4,7,9,16-18,20H,2-3,5-6,8,10-15H2,1H3/t16-,17+,18-,20-/m0/s1
InChIKeyXWWKPJCXZWGKSR-DMUMMCEESA-N
XLogP3.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone with MolForge

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Related Compounds

4-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]-2,3-dihydroinden-1-one
CID 166615705
[(2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 97369190
(5-methyl-3-phenyl-1,2-oxazol-4-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166618315
3H-benzimidazol-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone
CID 166624293
(4,6-dimethylpyrimidin-5-yl)-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone;formic acid
CID 171710484
N,N-dimethyl-6-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-2-carboxamide
CID 166615515
[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167760482
2,3-dihydro-1,4-benzodioxin-5-yl-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115746515
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 102938298
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 60955013
[2-(3-bromopropyl)pyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 80675959

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone (CID 166616740) is 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is CCC[C@H]1CCC[C@H]2[C@@H]3C[C@@H](CN(C(=O)c4cccc5c4OCCO5)C3)CN12.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
The InChIKey is XWWKPJCXZWGKSR-DMUMMCEESA-N. The full InChI is InChI=1S/C23H32N2O3/c1-2-5-18-6-3-8-20-17-12-16(14-25(18)20)13-24(15-17)23(26)19-7-4-9-21-22(19)28-11-10-27-21/h4,7,9,16-18,20H,2-3,5-6,8,10-15H2,1H3/t16-,17+,18-,20-/m0/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone has a molecular weight of 384.52 g/mol, XLogP of 3.57, 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-5-yl-[(1R,2S,6S,9R)-6-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]methanone is sourced from PubChem (CID 166616740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).