4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

C24H17F2N5O — CID 122648618

IUPAC4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C24H17F2N5O/c1-29-11-17-8-14(2-4-21(17)28-29)16-9-19(25)18(20(26)10-16)13-30-12-15-3-5-22-27-6-7-31(22)23(15)24(30)32/h2-11H,12-13H2,1H3
InChIKeyXATWVSHRUPJPKL-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.32
Rot. Bonds3

About 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one

4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (PubChem CID 122648618) has the molecular formula C24H17F2N5O and a molecular weight of 429.43 g/mol. Its IUPAC name is 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.

Molecular Properties

Compound Name4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
PubChem CID122648618
Molecular FormulaC24H17F2N5O
Molecular Weight429.43 g/mol
Exact Mass429.14
IUPAC Name4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCn1cc2cc(-c3cc(F)c(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)ccc2n1
InChIInChI=1S/C24H17F2N5O/c1-29-11-17-8-14(2-4-21(17)28-29)16-9-19(25)18(20(26)10-16)13-30-12-15-3-5-22-27-6-7-31(22)23(15)24(30)32/h2-11H,12-13H2,1H3
InChIKeyXATWVSHRUPJPKL-UHFFFAOYSA-N
XLogP4.32
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The IUPAC name of 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (CID 122648618) is 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one.
What is the SMILES notation for 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The canonical SMILES for 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is Cn1cc2cc(-c3cc(F)c(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)ccc2n1.
What is the InChIKey of 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The InChIKey is XATWVSHRUPJPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F2N5O/c1-29-11-17-8-14(2-4-21(17)28-29)16-9-19(25)18(20(26)10-16)13-30-12-15-3-5-22-27-6-7-31(22)23(15)24(30)32/h2-11H,12-13H2,1H3.
What are the key properties of 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one has a molecular weight of 429.43 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is sourced from PubChem (CID 122648618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).