2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

C22H22N2O3 — CID 4839443

IUPAC2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C22H22N2O3/c1-21-10-23-12-22(20(21)25,16-5-3-2-4-6-16)13-24(11-21)19(23)15-7-8-17-18(9-15)27-14-26-17/h2-9,19H,10-14H2,1H3
InChIKeyHGZJBDZRUYBCHA-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.57
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one

2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (PubChem CID 4839443) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
PubChem CID4839443
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
SMILESCC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O
InChIInChI=1S/C22H22N2O3/c1-21-10-23-12-22(20(21)25,16-5-3-2-4-6-16)13-24(11-21)19(23)15-7-8-17-18(9-15)27-14-26-17/h2-9,19H,10-14H2,1H3
InChIKeyHGZJBDZRUYBCHA-UHFFFAOYSA-N
XLogP2.57
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-5,7-diethyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one
CID 905019
6-(1,3-benzodioxol-5-yl)-5-(4-methylphenyl)-2,3a-diphenyl-2,3,4,6-tetrahydroimidazo[1,5-b][1,2]oxazole
CID 56695971
(1R,3aR,4S,6aS)-1,4-bis(1,3-benzodioxol-5-yl)-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 92542340
(1R,2S,6S,7R)-4-(1,3-benzodioxol-5-yl)-1,7,8,9-tetraphenyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5,10-trione
CID 98070544
2-(1,3-benzodioxol-5-yl)cyclopentane-1,3-dione
CID 121015997
cis-(1R,3S)-3-(1,3-benzodioxol-5-yl)-2,2-dimethylcyclopropan-1-amine
CID 178199727
(3S,4R)-3-(1,3-benzodioxol-5-yl)-2-ethyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 11256278
(2R)-2,3-bis(1,3-benzodioxol-5-yl)-1,2-dihydroquinazolin-4-one
CID 26435725
(2S,4R)-3-acetyl-2-(1,3-benzodioxol-5-yl)-4-phenyl-1,3-oxazinan-6-one
CID 907479
(3R,4S)-3-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 94071371
6-(1,3-benzodioxol-5-yl)-1,11-dimethyl-3,6,9-triazatricyclo[7.3.1.13,11]tetradecane-4,8-dione
CID 178066215
3-(1,3-benzodioxol-5-yl)oxirane-2-carboxylic acid
CID 10976678

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one (CID 4839443) is 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is CC12CN3CC(c4ccccc4)(CN(C1)C3c1ccc3c(c1)OCO3)C2=O.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
The InChIKey is HGZJBDZRUYBCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-21-10-23-12-22(20(21)25,16-5-3-2-4-6-16)13-24(11-21)19(23)15-7-8-17-18(9-15)27-14-26-17/h2-9,19H,10-14H2,1H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one?
2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one has a molecular weight of 362.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-5-methyl-7-phenyl-1,3-diazatricyclo[3.3.1.13,7]decan-6-one is sourced from PubChem (CID 4839443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).