8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione

C21H20BrFN2O4 — CID 146544233

IUPAC8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(Nc2ccccc2F)c2c(=O)n(C3CCOCC3)c(C)c(Br)c2oc1=O
InChIInChI=1S/C21H20BrFN2O4/c1-11-18(24-15-6-4-3-5-14(15)23)16-19(29-21(11)27)17(22)12(2)25(20(16)26)13-7-9-28-10-8-13/h3-6,13,24H,7-10H2,1-2H3
InChIKeyADEHCOLOQJTNSN-UHFFFAOYSA-N
MW463.30 g/mol
LogP4.57
Rot. Bonds3

About 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione

8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione (PubChem CID 146544233) has the molecular formula C21H20BrFN2O4 and a molecular weight of 463.30 g/mol. Its IUPAC name is 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione.

Molecular Properties

Compound Name8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione
PubChem CID146544233
Molecular FormulaC21H20BrFN2O4
Molecular Weight463.30 g/mol
Exact Mass462.06
IUPAC Name8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione
SMILESCc1c(Nc2ccccc2F)c2c(=O)n(C3CCOCC3)c(C)c(Br)c2oc1=O
InChIInChI=1S/C21H20BrFN2O4/c1-11-18(24-15-6-4-3-5-14(15)23)16-19(29-21(11)27)17(22)12(2)25(20(16)26)13-7-9-28-10-8-13/h3-6,13,24H,7-10H2,1-2H3
InChIKeyADEHCOLOQJTNSN-UHFFFAOYSA-N
XLogP4.57
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione?
The IUPAC name of 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione (CID 146544233) is 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione.
What is the SMILES notation for 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione?
The canonical SMILES for 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione is Cc1c(Nc2ccccc2F)c2c(=O)n(C3CCOCC3)c(C)c(Br)c2oc1=O.
What is the InChIKey of 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione?
The InChIKey is ADEHCOLOQJTNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrFN2O4/c1-11-18(24-15-6-4-3-5-14(15)23)16-19(29-21(11)27)17(22)12(2)25(20(16)26)13-7-9-28-10-8-13/h3-6,13,24H,7-10H2,1-2H3.
What are the key properties of 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione?
8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione has a molecular weight of 463.30 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-(2-fluoroanilino)-3,7-dimethyl-6-(oxan-4-yl)pyrano[3,2-c]pyridine-2,5-dione is sourced from PubChem (CID 146544233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).