3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide

C25H21F3N6O4 — CID 90030423

IUPAC3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1cccc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]ncc4c32)c1F
InChIInChI=1S/C25H21F3N6O4/c1-4-29-24(35)13-6-5-7-15(18(13)26)34-21-12(9-30-23-14(21)10-31-32-23)11-33(25(34)36)22-19(27)16(37-2)8-17(38-3)20(22)28/h5-10H,4,11H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyPDKRICSHFUPFOQ-UHFFFAOYSA-N
MW526.48 g/mol
LogP4.42
Rot. Bonds6

About 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide

3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide (PubChem CID 90030423) has the molecular formula C25H21F3N6O4 and a molecular weight of 526.48 g/mol. Its IUPAC name is 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide.

Molecular Properties

Compound Name3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide
PubChem CID90030423
Molecular FormulaC25H21F3N6O4
Molecular Weight526.48 g/mol
Exact Mass526.16
IUPAC Name3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide
SMILESCCNC(=O)c1cccc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]ncc4c32)c1F
InChIInChI=1S/C25H21F3N6O4/c1-4-29-24(35)13-6-5-7-15(18(13)26)34-21-12(9-30-23-14(21)10-31-32-23)11-33(25(34)36)22-19(27)16(37-2)8-17(38-3)20(22)28/h5-10H,4,11H2,1-3H3,(H,29,35)(H,30,31,32)
InChIKeyPDKRICSHFUPFOQ-UHFFFAOYSA-N
XLogP4.42
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide?
The IUPAC name of 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide (CID 90030423) is 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide.
What is the SMILES notation for 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide?
The canonical SMILES for 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide is CCNC(=O)c1cccc(N2C(=O)N(c3c(F)c(OC)cc(OC)c3F)Cc3cnc4[nH]ncc4c32)c1F.
What is the InChIKey of 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide?
The InChIKey is PDKRICSHFUPFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O4/c1-4-29-24(35)13-6-5-7-15(18(13)26)34-21-12(9-30-23-14(21)10-31-32-23)11-33(25(34)36)22-19(27)16(37-2)8-17(38-3)20(22)28/h5-10H,4,11H2,1-3H3,(H,29,35)(H,30,31,32).
What are the key properties of 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide?
3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide has a molecular weight of 526.48 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1,3,6,8-tetraen-13-yl]-N-ethyl-2-fluorobenzamide is sourced from PubChem (CID 90030423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).