12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C18H16N4O4 — CID 98395470

IUPAC12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C18H16N4O4/c23-17-11-6-8-21(9-12(11)20-16-5-7-19-22(16)17)18(24)15-10-25-13-3-1-2-4-14(13)26-15/h1-5,7,15,19H,6,8-10H2/t15-/m0/s1
InChIKeyOXRPFISMQVOFGK-HNNXBMFYSA-N
MW352.35 g/mol
LogP0.75
Rot. Bonds1

About 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98395470) has the molecular formula C18H16N4O4 and a molecular weight of 352.35 g/mol. Its IUPAC name is 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

Compound Name12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
PubChem CID98395470
Molecular FormulaC18H16N4O4
Molecular Weight352.35 g/mol
Exact Mass352.12
IUPAC Name12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCc2c(nc3cc[nH]n3c2=O)C1
InChIInChI=1S/C18H16N4O4/c23-17-11-6-8-21(9-12(11)20-16-5-7-19-22(16)17)18(24)15-10-25-13-3-1-2-4-14(13)26-15/h1-5,7,15,19H,6,8-10H2/t15-/m0/s1
InChIKeyOXRPFISMQVOFGK-HNNXBMFYSA-N
XLogP0.75
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one with MolForge

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Related Compounds

13-chloro-5-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-1,5,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraen-2-one
CID 100749823
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
(3-cyclopropyl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 29029650
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
N-[7-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]adamantane-1-carboxamide
CID 59663250
4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)-1,4-diazepan-2-one
CID 62898935
N-(4-methylsulfanylphenyl)-8-oxo-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-triene-12-carboxamide
CID 53183837
[2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 170947479
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[3-(4-chlorophenyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 108726093
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431

Frequently Asked Questions

What is the IUPAC name of 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The IUPAC name of 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98395470) is 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.
What is the SMILES notation for 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The canonical SMILES for 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is O=C([C@@H]1COc2ccccc2O1)N1CCc2c(nc3cc[nH]n3c2=O)C1.
What is the InChIKey of 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
The InChIKey is OXRPFISMQVOFGK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16N4O4/c23-17-11-6-8-21(9-12(11)20-16-5-7-19-22(16)17)18(24)15-10-25-13-3-1-2-4-14(13)26-15/h1-5,7,15,19H,6,8-10H2/t15-/m0/s1.
What are the key properties of 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?
12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 352.35 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-2,6,7,12-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98395470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).