4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione

C12H15N3O3 — CID 158821012

IUPAC4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
SMILESCOc1c2n(ncc1=O)CC1CCCCN1C2=O
InChIInChI=1S/C12H15N3O3/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15/h6,8H,2-5,7H2,1H3
InChIKeyBSDJYTZBIAORCD-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.26
Rot. Bonds1

About 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione

4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione (PubChem CID 158821012) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione.

Molecular Properties

Compound Name4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
PubChem CID158821012
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
SMILESCOc1c2n(ncc1=O)CC1CCCCN1C2=O
InChIInChI=1S/C12H15N3O3/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15/h6,8H,2-5,7H2,1H3
InChIKeyBSDJYTZBIAORCD-UHFFFAOYSA-N
XLogP0.26
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione with MolForge

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Related Compounds

(10R)-4-hydroxy-6-methyl-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione
CID 130310648
(3R)-10-phenylmethoxy-1,7-diazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
CID 58015337
CID 158821005
CID 158821005
N-[(4-fluorophenyl)methyl]-4-hydroxy-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxamide
CID 66594193
ethyl 4-(4-fluorophenyl)-2,5-dioxo-1,8-diazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-6-carboxylate
CID 142563754
2-propan-2-ylidene-1,5,6,7,8,8a-hexahydroindolizin-3-one
CID 132538717
[(6aS)-2-methoxy-5-methyl-11-oxo-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzodiazepin-3-yl] hypoiodite
CID 126689852
2,3,7-trimethoxy-11,12,13,14,14a,15-hexahydrophenanthro[9,10-b]quinolizin-9-one
CID 59452502
1-[(3R)-1-(4-methoxypyrimidin-2-yl)piperidin-3-yl]pyrrolidin-2-one
CID 95557149
4-[2-(2-aminoethyl)piperidin-1-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136989360
(3R,8aS)-2-(5-chloropyrimidin-2-yl)-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one
CID 137334336
1,2,3,4,11,11a-hexahydrobenzo[b]quinolizin-6-one
CID 2752792

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The IUPAC name of 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione (CID 158821012) is 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione.
What is the SMILES notation for 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The canonical SMILES for 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione is COc1c2n(ncc1=O)CC1CCCCN1C2=O.
What is the InChIKey of 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
The InChIKey is BSDJYTZBIAORCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-18-11-9(16)6-13-15-7-8-4-2-3-5-14(8)12(17)10(11)15/h6,8H,2-5,7H2,1H3.
What are the key properties of 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione?
4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione has a molecular weight of 249.27 g/mol, XLogP of 0.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1,7,8-triazatricyclo[8.4.0.03,8]tetradeca-3,6-diene-2,5-dione is sourced from PubChem (CID 158821012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).