5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid

C17H16FNO4 — CID 70799272

IUPAC5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
SMILESCC1(C)OCc2c(Cc3ccc(F)cc3)cnc(C(=O)O)c2O1
InChIInChI=1S/C17H16FNO4/c1-17(2)22-9-13-11(7-10-3-5-12(18)6-4-10)8-19-14(16(20)21)15(13)23-17/h3-6,8H,7,9H2,1-2H3,(H,20,21)
InChIKeyMIQLAZVTNSIVBL-UHFFFAOYSA-N
MW317.32 g/mol
LogP3.15
Rot. Bonds3

About 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid

5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid (PubChem CID 70799272) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
PubChem CID70799272
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
SMILESCC1(C)OCc2c(Cc3ccc(F)cc3)cnc(C(=O)O)c2O1
InChIInChI=1S/C17H16FNO4/c1-17(2)22-9-13-11(7-10-3-5-12(18)6-4-10)8-19-14(16(20)21)15(13)23-17/h3-6,8H,7,9H2,1-2H3,(H,20,21)
InChIKeyMIQLAZVTNSIVBL-UHFFFAOYSA-N
XLogP3.15
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid
CID 67320117
1-[5-[(4-fluorophenyl)methylsulfonylmethyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridin-8-yl]-2-hydroxyethanone
CID 58360306
methyl 5-[(4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360284
methyl 5-[(N-benzyl-4-fluoroanilino)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 44540662
5-[(4-fluorophenyl)-hydroxymethyl]-N-hydroxy-N,2,2-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxamide
CID 53327252
methyl 5-formyl-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 58360280
(Z)-3-[4-acetyl-8-[(4-fluorophenyl)methyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-5-yl]-3-hydroxy-N-methylprop-2-enamide;nitrosomethane
CID 143931749
methyl 5-(3-chloro-4-fluorobenzoyl)-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylate
CID 67294308
methyl 9-[(4-fluorophenyl)methyl]-2,3,4,5-tetrahydropyrido[4,3-b][1,4]oxazepine-6-carboxylate
CID 59158520
propan-2-yl 5-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydro-1,7-naphthyridine-8-carboxylate
CID 59158439
(Z)-1-[5-[(4-fluorophenyl)methyl]-1,3-oxazol-2-yl]-3-hydroxypent-2-ene-1,4-dione
CID 118244664
3-[(4-fluorophenyl)methyl]pyridine-4-carboxylic acid
CID 150942851

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid (CID 70799272) is 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid is CC1(C)OCc2c(Cc3ccc(F)cc3)cnc(C(=O)O)c2O1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
The InChIKey is MIQLAZVTNSIVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-17(2)22-9-13-11(7-10-3-5-12(18)6-4-10)8-19-14(16(20)21)15(13)23-17/h3-6,8H,7,9H2,1-2H3,(H,20,21).
What are the key properties of 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid?
5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid has a molecular weight of 317.32 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-2,2-dimethyl-4H-[1,3]dioxino[4,5-c]pyridine-8-carboxylic acid is sourced from PubChem (CID 70799272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).