2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde

C19H17F2N5O4 — CID 90051192

IUPAC2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4n[nH]c(CC=O)c4c3N(C)C2=O)c1F
InChIInChI=1S/C19H17F2N5O4/c1-25-16-9(7-22-18-13(16)10(4-5-27)23-24-18)8-26(19(25)28)17-14(20)11(29-2)6-12(30-3)15(17)21/h5-7H,4,8H2,1-3H3,(H,22,23,24)
InChIKeyIKZGZMBKOYAJIX-UHFFFAOYSA-N
MW417.37 g/mol
LogP2.57
Rot. Bonds5

About 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde

2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde (PubChem CID 90051192) has the molecular formula C19H17F2N5O4 and a molecular weight of 417.37 g/mol. Its IUPAC name is 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde
PubChem CID90051192
Molecular FormulaC19H17F2N5O4
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC Name2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde
SMILESCOc1cc(OC)c(F)c(N2Cc3cnc4n[nH]c(CC=O)c4c3N(C)C2=O)c1F
InChIInChI=1S/C19H17F2N5O4/c1-25-16-9(7-22-18-13(16)10(4-5-27)23-24-18)8-26(19(25)28)17-14(20)11(29-2)6-12(30-3)15(17)21/h5-7H,4,8H2,1-3H3,(H,22,23,24)
InChIKeyIKZGZMBKOYAJIX-UHFFFAOYSA-N
XLogP2.57
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde?
The IUPAC name of 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde (CID 90051192) is 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde.
What is the SMILES notation for 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde?
The canonical SMILES for 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde is COc1cc(OC)c(F)c(N2Cc3cnc4n[nH]c(CC=O)c4c3N(C)C2=O)c1F.
What is the InChIKey of 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde?
The InChIKey is IKZGZMBKOYAJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O4/c1-25-16-9(7-22-18-13(16)10(4-5-27)23-24-18)8-26(19(25)28)17-14(20)11(29-2)6-12(30-3)15(17)21/h5-7H,4,8H2,1-3H3,(H,22,23,24).
What are the key properties of 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde?
2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde has a molecular weight of 417.37 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[11-(2,6-difluoro-3,5-dimethoxyphenyl)-13-methyl-12-oxo-4,5,7,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,5,7-tetraen-3-yl]acetaldehyde is sourced from PubChem (CID 90051192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).