1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

C25H30N2O4 — CID 133073560

IUPAC1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C(=O)c2ccc3c(c2)OCO3)Cc2ccccc21
InChIInChI=1S/C25H30N2O4/c1-19(28)27-15-9-5-3-2-4-8-14-26(17-21-10-6-7-11-22(21)27)25(29)20-12-13-23-24(16-20)31-18-30-23/h6-7,10-13,16H,2-5,8-9,14-15,17-18H2,1H3
InChIKeySJKNVCGPVRVTOZ-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.76
Rot. Bonds1

About 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone

1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (PubChem CID 133073560) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.

Molecular Properties

Compound Name1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
PubChem CID133073560
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
SMILESCC(=O)N1CCCCCCCCN(C(=O)c2ccc3c(c2)OCO3)Cc2ccccc21
InChIInChI=1S/C25H30N2O4/c1-19(28)27-15-9-5-3-2-4-8-14-26(17-21-10-6-7-11-22(21)27)25(29)20-12-13-23-24(16-20)31-18-30-23/h6-7,10-13,16H,2-5,8-9,14-15,17-18H2,1H3
InChIKeySJKNVCGPVRVTOZ-UHFFFAOYSA-N
XLogP4.76
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[10-(2,3-dimethylquinoxaline-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133072491
1-[11-(6-methylpyridine-3-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 133073323
1-[11-(3-ethoxybenzoyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone
CID 110063792
1,3-benzodioxol-5-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162634923
1-[10-(2-propan-2-ylpyrazole-3-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 133073185
1-[10-(3,4-dihydro-2H-chromene-6-carbonyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-3-methylbutan-1-one
CID 110074406
1-[10-[3-(3-pyrrolidin-1-ylpropoxy)benzoyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063770
1-[1'-(1,3-benzodioxole-5-carbonyl)spiro[1,3-dihydroisoquinoline-4,4'-piperidine]-2-yl]ethanone
CID 97407777
1-(2-acetyl-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-11-yl)-2-(2-methylphenyl)ethanone
CID 133073579
1-[10-(3,5-dichlorobenzoyl)-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 133067176
1-[10-[4-[(dimethylamino)methyl]-5-methyl-1,2-oxazole-3-carbonyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]ethanone
CID 110063768
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
CID 2890

Frequently Asked Questions

What is the IUPAC name of 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The IUPAC name of 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone (CID 133073560) is 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone.
What is the SMILES notation for 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The canonical SMILES for 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is CC(=O)N1CCCCCCCCN(C(=O)c2ccc3c(c2)OCO3)Cc2ccccc21.
What is the InChIKey of 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
The InChIKey is SJKNVCGPVRVTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-19(28)27-15-9-5-3-2-4-8-14-26(17-21-10-6-7-11-22(21)27)25(29)20-12-13-23-24(16-20)31-18-30-23/h6-7,10-13,16H,2-5,8-9,14-15,17-18H2,1H3.
What are the key properties of 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone?
1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone has a molecular weight of 422.53 g/mol, XLogP of 4.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-(1,3-benzodioxole-5-carbonyl)-2,11-diazabicyclo[11.4.0]heptadeca-1(17),13,15-trien-2-yl]ethanone is sourced from PubChem (CID 133073560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).