18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C28H19N3O3 — CID 25109892

IUPAC18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H19N3O3/c29-27-26-24(18-11-12-21-23(14-18)33-16-32-21)25-20-9-5-4-6-17(20)10-13-22(25)34-28(26)30-15-31(27)19-7-2-1-3-8-19/h1-15,24,29H,16H2/b29-27-
InChIKeyDIFFHAUFGJSDKP-OHYPFYFLSA-N
MW445.48 g/mol
LogP5.52
Rot. Bonds2

About 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 25109892) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID25109892
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCO2
InChIInChI=1S/C28H19N3O3/c29-27-26-24(18-11-12-21-23(14-18)33-16-32-21)25-20-9-5-4-6-17(20)10-13-22(25)34-28(26)30-15-31(27)19-7-2-1-3-8-19/h1-15,24,29H,16H2/b29-27-
InChIKeyDIFFHAUFGJSDKP-OHYPFYFLSA-N
XLogP5.52
TPSA69.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.48
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 25109892) is 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ncn1-c1ccccc1)Oc1ccc3ccccc3c1C2c1ccc2c(c1)OCO2.
What is the InChIKey of 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is DIFFHAUFGJSDKP-OHYPFYFLSA-N. The full InChI is InChI=1S/C28H19N3O3/c29-27-26-24(18-11-12-21-23(14-18)33-16-32-21)25-20-9-5-4-6-17(20)10-13-22(25)34-28(26)30-15-31(27)19-7-2-1-3-8-19/h1-15,24,29H,16H2/b29-27-.
What are the key properties of 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 445.48 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(1,3-benzodioxol-5-yl)-15-phenyl-11-oxa-13,15-diazatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 25109892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).