1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone

C18H15N3O3 — CID 110867078

IUPAC1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2nc3ccccn3c2C1
InChIInChI=1S/C18H15N3O3/c22-18(12-4-5-15-16(9-12)24-11-23-15)20-8-6-13-14(10-20)21-7-2-1-3-17(21)19-13/h1-5,7,9H,6,8,10-11H2
InChIKeyLKLFKICPPNJRTQ-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.26
Rot. Bonds1

About 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone

1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone (PubChem CID 110867078) has the molecular formula C18H15N3O3 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone
PubChem CID110867078
Molecular FormulaC18H15N3O3
Molecular Weight321.34 g/mol
Exact Mass321.11
IUPAC Name1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCc2nc3ccccn3c2C1
InChIInChI=1S/C18H15N3O3/c22-18(12-4-5-15-16(9-12)24-11-23-15)20-8-6-13-14(10-20)21-7-2-1-3-17(21)19-13/h1-5,7,9H,6,8,10-11H2
InChIKeyLKLFKICPPNJRTQ-UHFFFAOYSA-N
XLogP2.26
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1,3-benzodioxol-5-yl(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)methanone
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CID 108536588
1,3-benzodioxol-5-yl-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]methanone
CID 108537024
1,3-benzodioxol-5-yl-[3-(hydroxymethyl)-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 71837230
1,3-benzodioxol-5-yl(indol-1-yl)methanone
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1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
N-[5-(1,3-benzodioxole-5-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyrazine-2-carboxamide
CID 90527396
1,3-benzodioxol-5-yl-[2-ethyl-4-(4-methoxyphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]methanone
CID 134789525
[4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 108544309
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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone (CID 110867078) is 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone is O=C(c1ccc2c(c1)OCO2)N1CCc2nc3ccccn3c2C1.
What is the InChIKey of 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone?
The InChIKey is LKLFKICPPNJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3/c22-18(12-4-5-15-16(9-12)24-11-23-15)20-8-6-13-14(10-20)21-7-2-1-3-17(21)19-13/h1-5,7,9H,6,8,10-11H2.
What are the key properties of 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone?
1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone has a molecular weight of 321.34 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)methanone is sourced from PubChem (CID 110867078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).