11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

C20H16N4O4 — CID 25008277

IUPAC11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOc1ccccc1CN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O
InChIInChI=1S/C20H16N4O4/c1-27-15-6-3-2-5-12(15)10-23-11-13-18(20(23)26)21-17-9-14(16-7-4-8-28-16)22-24(17)19(13)25/h2-9,22H,10-11H2,1H3
InChIKeyKMPFNKLKSSBXEC-UHFFFAOYSA-N
MW376.37 g/mol
LogP2.45
Rot. Bonds4

About 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione

11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (PubChem CID 25008277) has the molecular formula C20H16N4O4 and a molecular weight of 376.37 g/mol. Its IUPAC name is 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.

Molecular Properties

Compound Name11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
PubChem CID25008277
Molecular FormulaC20H16N4O4
Molecular Weight376.37 g/mol
Exact Mass376.12
IUPAC Name11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione
SMILESCOc1ccccc1CN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O
InChIInChI=1S/C20H16N4O4/c1-27-15-6-3-2-5-12(15)10-23-11-13-18(20(23)26)21-17-9-14(16-7-4-8-28-16)22-24(17)19(13)25/h2-9,22H,10-11H2,1H3
InChIKeyKMPFNKLKSSBXEC-UHFFFAOYSA-N
XLogP2.45
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The IUPAC name of 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione (CID 25008277) is 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione.
What is the SMILES notation for 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The canonical SMILES for 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is COc1ccccc1CN1Cc2c(nc3cc(-c4ccco4)[nH]n3c2=O)C1=O.
What is the InChIKey of 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
The InChIKey is KMPFNKLKSSBXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N4O4/c1-27-15-6-3-2-5-12(15)10-23-11-13-18(20(23)26)21-17-9-14(16-7-4-8-28-16)22-24(17)19(13)25/h2-9,22H,10-11H2,1H3.
What are the key properties of 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione?
11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione has a molecular weight of 376.37 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(furan-2-yl)-5-[(2-methoxyphenyl)methyl]-1,5,8,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-2,6-dione is sourced from PubChem (CID 25008277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).