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

C24H18FN5O — CID 122648616

IUPAC4-[[2-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCn1cc2c(-c3ccc(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C24H18FN5O/c1-28-14-19-18(3-2-4-21(19)27-28)15-5-6-16(20(25)11-15)12-29-13-17-7-8-22-26-9-10-30(22)23(17)24(29)31/h2-11,14H,12-13H2,1H3
InChIKeyXCYPMZSWCQQUFE-UHFFFAOYSA-N
MW411.44 g/mol
LogP4.18
Rot. Bonds3

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

4-[[2-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (PubChem CID 122648616) has the molecular formula C24H18FN5O and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[[2-fluoro-4-(2-methylindazol-4-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-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
PubChem CID122648616
Molecular FormulaC24H18FN5O
Molecular Weight411.44 g/mol
Exact Mass411.15
IUPAC Name4-[[2-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one
SMILESCn1cc2c(-c3ccc(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)cccc2n1
InChIInChI=1S/C24H18FN5O/c1-28-14-19-18(3-2-4-21(19)27-28)15-5-6-16(20(25)11-15)12-29-13-17-7-8-22-26-9-10-30(22)23(17)24(29)31/h2-11,14H,12-13H2,1H3
InChIKeyXCYPMZSWCQQUFE-UHFFFAOYSA-N
XLogP4.18
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[[2-fluoro-4-(2-methylindazol-4-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-fluoro-4-(2-methylindazol-4-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-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one (CID 122648616) is 4-[[2-fluoro-4-(2-methylindazol-4-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-fluoro-4-(2-methylindazol-4-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-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one is Cn1cc2c(-c3ccc(CN4Cc5ccc6nccn6c5C4=O)c(F)c3)cccc2n1.
What is the InChIKey of 4-[[2-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
The InChIKey is XCYPMZSWCQQUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN5O/c1-28-14-19-18(3-2-4-21(19)27-28)15-5-6-16(20(25)11-15)12-29-13-17-7-8-22-26-9-10-30(22)23(17)24(29)31/h2-11,14H,12-13H2,1H3.
What are the key properties of 4-[[2-fluoro-4-(2-methylindazol-4-yl)phenyl]methyl]-1,4,10-triazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one?
4-[[2-fluoro-4-(2-methylindazol-4-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 411.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-fluoro-4-(2-methylindazol-4-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 122648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).