2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone

C18H17N3O3 — CID 91814380

IUPAC2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C18H17N3O3/c22-18(6-11-1-4-16-17(5-11)24-10-23-16)21-12-2-3-15(21)13-8-19-9-20-14(13)7-12/h1,4-5,8-9,12,15H,2-3,6-7,10H2
InChIKeyJVPVMCPGZZSDDC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.04
Rot. Bonds2

About 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone

2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone (PubChem CID 91814380) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
PubChem CID91814380
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone
SMILESO=C(Cc1ccc2c(c1)OCO2)N1C2CCC1c1cncnc1C2
InChIInChI=1S/C18H17N3O3/c22-18(6-11-1-4-16-17(5-11)24-10-23-16)21-12-2-3-15(21)13-8-19-9-20-14(13)7-12/h1,4-5,8-9,12,15H,2-3,6-7,10H2
InChIKeyJVPVMCPGZZSDDC-UHFFFAOYSA-N
XLogP2.04
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzodioxol-5-yl)-1-(7-methyl-4,8,9,15-tetrazatetracyclo[10.2.1.02,10.05,9]pentadeca-2(10),3,5,7-tetraen-15-yl)ethanone
CID 110215064
12-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183361
2-(1,3-benzodioxol-5-yl)-1-(1,3-oxazol-5-yl)ethanone
CID 168896066
1-[1-[2-(1,3-benzodioxol-5-yl)acetyl]piperidin-4-yl]-3-cyclopropylimidazolidine-2,4-dione
CID 126852917
2-(1,3-benzodioxol-5-yl)-1-(4-cyclopropyl-2-methylpiperazin-1-yl)ethanone
CID 157020130
12-prop-2-enyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 121183365
2-(1,3-benzodioxol-5-yl)-1-[3-(1-methylpyrazol-4-yl)-1,1-dioxo-1,4-thiazinan-4-yl]ethanone
CID 154753498
2-(1,3-benzodioxol-5-yl)-1-[2-[2-(dimethylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 127246775
2-(1,3-benzodioxol-5-yl)-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 56817847
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-one
CID 82302670
(3S)-1-[2-(1,3-benzodioxol-5-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 125118435
2-(1,3-benzodioxol-5-yl)-1-[(8R)-3-(methoxymethyl)-8-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 97421857

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone (CID 91814380) is 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone is O=C(Cc1ccc2c(c1)OCO2)N1C2CCC1c1cncnc1C2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
The InChIKey is JVPVMCPGZZSDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c22-18(6-11-1-4-16-17(5-11)24-10-23-16)21-12-2-3-15(21)13-8-19-9-20-14(13)7-12/h1,4-5,8-9,12,15H,2-3,6-7,10H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone?
2-(1,3-benzodioxol-5-yl)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone has a molecular weight of 323.35 g/mol, XLogP of 2.04, 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)-1-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-yl)ethanone is sourced from PubChem (CID 91814380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).