9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

C22H19ClN6O — CID 21187498

IUPAC9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESClc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIInChI=1S/C22H19ClN6O/c23-17-11-10-16(24-25-17)12-30-22-19-14-8-6-13(7-9-14)18(19)21-27-26-20(29(21)28-22)15-4-2-1-3-5-15/h1-5,10-11,13-14H,6-9,12H2
InChIKeyQCQSTOYKSWTFNN-UHFFFAOYSA-N
MW418.89 g/mol
LogP4.57
Rot. Bonds4

About 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene

9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (PubChem CID 21187498) has the molecular formula C22H19ClN6O and a molecular weight of 418.89 g/mol. Its IUPAC name is 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.

Molecular Properties

Compound Name9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
PubChem CID21187498
Molecular FormulaC22H19ClN6O
Molecular Weight418.89 g/mol
Exact Mass418.13
IUPAC Name9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene
SMILESClc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1
InChIInChI=1S/C22H19ClN6O/c23-17-11-10-16(24-25-17)12-30-22-19-14-8-6-13(7-9-14)18(19)21-27-26-20(29(21)28-22)15-4-2-1-3-5-15/h1-5,10-11,13-14H,6-9,12H2
InChIKeyQCQSTOYKSWTFNN-UHFFFAOYSA-N
XLogP4.57
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The IUPAC name of 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene (CID 21187498) is 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene.
What is the SMILES notation for 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The canonical SMILES for 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is Clc1ccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)nn1.
What is the InChIKey of 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
The InChIKey is QCQSTOYKSWTFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN6O/c23-17-11-10-16(24-25-17)12-30-22-19-14-8-6-13(7-9-14)18(19)21-27-26-20(29(21)28-22)15-4-2-1-3-5-15/h1-5,10-11,13-14H,6-9,12H2.
What are the key properties of 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene?
9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene has a molecular weight of 418.89 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(6-chloropyridazin-3-yl)methoxy]-6-phenyl-4,5,7,8-tetrazatetracyclo[9.2.2.02,10.03,7]pentadeca-2(10),3,5,8-tetraene is sourced from PubChem (CID 21187498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).