(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

C23H18N4O3 — CID 163363433

IUPAC(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc2n1CC/C2=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N4O3/c28-23-18-14-24-27(17-4-2-1-3-5-17)22(18)25-21-16(8-9-26(21)23)12-15-6-7-19-20(13-15)30-11-10-29-19/h1-7,12-14H,8-11H2/b16-12+
InChIKeyJAKLOHUXYDKCJC-FOWTUZBSSA-N
MW398.42 g/mol
LogP3.30
Rot. Bonds2

About (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one

(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (PubChem CID 163363433) has the molecular formula C23H18N4O3 and a molecular weight of 398.42 g/mol. Its IUPAC name is (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.

Molecular Properties

Compound Name(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
PubChem CID163363433
Molecular FormulaC23H18N4O3
Molecular Weight398.42 g/mol
Exact Mass398.14
IUPAC Name(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
SMILESO=c1c2cnn(-c3ccccc3)c2nc2n1CC/C2=C\c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H18N4O3/c28-23-18-14-24-27(17-4-2-1-3-5-17)22(18)25-21-16(8-9-26(21)23)12-15-6-7-19-20(13-15)30-11-10-29-19/h1-7,12-14H,8-11H2/b16-12+
InChIKeyJAKLOHUXYDKCJC-FOWTUZBSSA-N
XLogP3.30
TPSA71.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The IUPAC name of (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one (CID 163363433) is (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one.
What is the SMILES notation for (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The canonical SMILES for (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is O=c1c2cnn(-c3ccccc3)c2nc2n1CC/C2=C\c1ccc2c(c1)OCCO2.
What is the InChIKey of (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
The InChIKey is JAKLOHUXYDKCJC-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H18N4O3/c28-23-18-14-24-27(17-4-2-1-3-5-17)22(18)25-21-16(8-9-26(21)23)12-15-6-7-19-20(13-15)30-11-10-29-19/h1-7,12-14H,8-11H2/b16-12+.
What are the key properties of (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one?
(10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one has a molecular weight of 398.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-10-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-6-phenyl-1,5,6,8-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one is sourced from PubChem (CID 163363433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).