12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

C24H18F3N3O2 — CID 170450151

IUPAC12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NC(COCc1ccccc1)C2c1ccc(F)cc1F
InChIInChI=1S/C24H18F3N3O2/c25-14-6-7-16(18(27)9-14)21-20(12-32-11-13-4-2-1-3-5-13)28-19-10-15(26)8-17-22(19)23(21)29-30-24(17)31/h1-10,20-21,28H,11-12H2,(H,30,31)
InChIKeyLSWCIPJNADKCDV-UHFFFAOYSA-N
MW437.42 g/mol
LogP4.48
Rot. Bonds5

About 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one

12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (PubChem CID 170450151) has the molecular formula C24H18F3N3O2 and a molecular weight of 437.42 g/mol. Its IUPAC name is 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.

Molecular Properties

Compound Name12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
PubChem CID170450151
Molecular FormulaC24H18F3N3O2
Molecular Weight437.42 g/mol
Exact Mass437.14
IUPAC Name12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one
SMILESO=c1[nH]nc2c3c(cc(F)cc13)NC(COCc1ccccc1)C2c1ccc(F)cc1F
InChIInChI=1S/C24H18F3N3O2/c25-14-6-7-16(18(27)9-14)21-20(12-32-11-13-4-2-1-3-5-13)28-19-10-15(26)8-17-22(19)23(21)29-30-24(17)31/h1-10,20-21,28H,11-12H2,(H,30,31)
InChIKeyLSWCIPJNADKCDV-UHFFFAOYSA-N
XLogP4.48
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The IUPAC name of 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one (CID 170450151) is 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one.
What is the SMILES notation for 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The canonical SMILES for 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is O=c1[nH]nc2c3c(cc(F)cc13)NC(COCc1ccccc1)C2c1ccc(F)cc1F.
What is the InChIKey of 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
The InChIKey is LSWCIPJNADKCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F3N3O2/c25-14-6-7-16(18(27)9-14)21-20(12-32-11-13-4-2-1-3-5-13)28-19-10-15(26)8-17-22(19)23(21)29-30-24(17)31/h1-10,20-21,28H,11-12H2,(H,30,31).
What are the key properties of 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one?
12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one has a molecular weight of 437.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,4-difluorophenyl)-7-fluoro-11-(phenylmethoxymethyl)-2,3,10-triazatricyclo[7.3.1.05,13]trideca-1,5(13),6,8-tetraen-4-one is sourced from PubChem (CID 170450151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).