4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene

C24H21Cl2N3O — CID 53320033

IUPAC4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene
SMILESClc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCCCC4)cc1
InChIInChI=1S/C24H21Cl2N3O/c25-17-10-12-18(13-11-17)29-24(30-15-16-6-4-5-8-21(16)26)20-14-27-22-9-3-1-2-7-19(22)23(20)28-29/h4-6,8,10-14H,1-3,7,9,15H2
InChIKeyARBXYFIBGCCVTN-UHFFFAOYSA-N
MW438.36 g/mol
LogP6.58
Rot. Bonds4

About 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene

4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene (PubChem CID 53320033) has the molecular formula C24H21Cl2N3O and a molecular weight of 438.36 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene
PubChem CID53320033
Molecular FormulaC24H21Cl2N3O
Molecular Weight438.36 g/mol
Exact Mass437.11
IUPAC Name4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene
SMILESClc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCCCC4)cc1
InChIInChI=1S/C24H21Cl2N3O/c25-17-10-12-18(13-11-17)29-24(30-15-16-6-4-5-8-21(16)26)20-14-27-22-9-3-1-2-7-19(22)23(20)28-29/h4-6,8,10-14H,1-3,7,9,15H2
InChIKeyARBXYFIBGCCVTN-UHFFFAOYSA-N
XLogP6.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.36
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene?
The IUPAC name of 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene (CID 53320033) is 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene.
What is the SMILES notation for 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene?
The canonical SMILES for 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene is Clc1ccc(-n2nc3c4c(ncc3c2OCc2ccccc2Cl)CCCCC4)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene?
The InChIKey is ARBXYFIBGCCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2N3O/c25-17-10-12-18(13-11-17)29-24(30-15-16-6-4-5-8-21(16)26)20-14-27-22-9-3-1-2-7-19(22)23(20)28-29/h4-6,8,10-14H,1-3,7,9,15H2.
What are the key properties of 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene?
4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene has a molecular weight of 438.36 g/mol, XLogP of 6.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-[(2-chlorophenyl)methoxy]-3,4,8-triazatricyclo[7.5.0.02,6]tetradeca-1(9),2,5,7-tetraene is sourced from PubChem (CID 53320033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).