2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

C24H27NO4 — CID 126493982

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC12CCN(C(=O)c3ccc4c(c3)OCCO4)[C@H](Cc3c(O)cccc31)C2(C)C
InChIInChI=1S/C24H27NO4/c1-23(2)21-14-16-17(5-4-6-18(16)26)24(23,3)9-10-25(21)22(27)15-7-8-19-20(13-15)29-12-11-28-19/h4-8,13,21,26H,9-12,14H2,1-3H3/t21-,24?/m1/s1
InChIKeyPUZZEWVTZDRVRP-CILPGNKCSA-N
MW393.48 g/mol
LogP3.92
Rot. Bonds1

About 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone

2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (PubChem CID 126493982) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
PubChem CID126493982
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
SMILESCC12CCN(C(=O)c3ccc4c(c3)OCCO4)[C@H](Cc3c(O)cccc31)C2(C)C
InChIInChI=1S/C24H27NO4/c1-23(2)21-14-16-17(5-4-6-18(16)26)24(23,3)9-10-25(21)22(27)15-7-8-19-20(13-15)29-12-11-28-19/h4-8,13,21,26H,9-12,14H2,1-3H3/t21-,24?/m1/s1
InChIKeyPUZZEWVTZDRVRP-CILPGNKCSA-N
XLogP3.92
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

2H-benzotriazol-5-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343587
[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1H-indol-5-yl)methanone
CID 126494195
1,3-benzothiazol-6-yl-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343259
6-[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]-3-methyl-1H-benzimidazol-2-one
CID 126494192
[3-ethynyl-4-(pyrrolidine-1-carbonyl)phenyl]-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 143805243
[(1S)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(4-piperazin-1-ylphenyl)methanone
CID 143805230
[3-[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-10-carbonyl]phenyl]-[(2S)-2-(methoxymethyl)cyclopentyl]methanone
CID 58375165
[(1S,9R)-13-ethyl-6-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-phenylmethanone
CID 126494141
(1S,9R)-10-(3H-indole-5-carbonyl)-N,N,1,13,13-pentamethyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-6-carboxamide
CID 58375258
3H-benzimidazol-5-yl-[(1S,9R)-6-fluoro-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone
CID 67343757
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-(1-methylsulfonylpyrrolidin-3-yl)methanone
CID 58497878
[(1S,9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]-[(1R,3R)-3-(propan-2-ylamino)cyclopentyl]methanone
CID 58497704

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone (CID 126493982) is 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is CC12CCN(C(=O)c3ccc4c(c3)OCCO4)[C@H](Cc3c(O)cccc31)C2(C)C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
The InChIKey is PUZZEWVTZDRVRP-CILPGNKCSA-N. The full InChI is InChI=1S/C24H27NO4/c1-23(2)21-14-16-17(5-4-6-18(16)26)24(23,3)9-10-25(21)22(27)15-7-8-19-20(13-15)29-12-11-28-19/h4-8,13,21,26H,9-12,14H2,1-3H3/t21-,24?/m1/s1.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone has a molecular weight of 393.48 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 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-[(9R)-6-hydroxy-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methanone is sourced from PubChem (CID 126493982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).