4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid

C16H19FN2O3 — CID 167107840

IUPAC4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)ccc1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-10-7-12(3-4-13(10)14(20)21)19-9-11-8-18(2)6-5-16(11,17)15(19)22/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,16+/m0/s1
InChIKeyHHFQDRLKVASROB-MEDUHNTESA-N
MW306.34 g/mol
LogP1.70
Rot. Bonds2

About 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid

4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid (PubChem CID 167107840) has the molecular formula C16H19FN2O3 and a molecular weight of 306.34 g/mol. Its IUPAC name is 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid
PubChem CID167107840
Molecular FormulaC16H19FN2O3
Molecular Weight306.34 g/mol
Exact Mass306.14
IUPAC Name4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid
SMILESCc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)ccc1C(=O)O
InChIInChI=1S/C16H19FN2O3/c1-10-7-12(3-4-13(10)14(20)21)19-9-11-8-18(2)6-5-16(11,17)15(19)22/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,16+/m0/s1
InChIKeyHHFQDRLKVASROB-MEDUHNTESA-N
XLogP1.70
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic 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-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2,3-dimethylbenzoic acid
CID 167107847
4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-propan-2-ylbenzoic acid
CID 163394179
5-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-2-cyclopropylbenzoic acid
CID 163394260
4-(7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl)benzoic acid
CID 167108035
1-[[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]methyl]cyclobutane-1-carboxylic acid
CID 167108444
4-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)-2-methylbenzoic acid
CID 64835524
2-methyl-4-(4-methyl-1,1-dioxo-1,2-thiazolidin-2-yl)benzoic acid
CID 79579849
4-[4-(hydroxymethyl)piperidin-1-yl]-2-methylbenzoic acid
CID 113400000
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-methylbenzoic acid
CID 103356398
4-(3-ethylpiperidin-1-yl)-2-methylbenzoic acid
CID 62135276
4-(6-fluoro-2,3-dihydroindol-1-yl)-2-methylbenzoic acid
CID 103496508
4-[(3aS,7aR)-7a-fluoro-1-oxo-3,3a,4,5,6,7-hexahydropyrrolo[3,4-c]pyridin-2-yl]-3-propan-2-ylbenzoic acid
CID 163394157

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid?
The IUPAC name of 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid (CID 167107840) is 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid?
The canonical SMILES for 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid is Cc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)ccc1C(=O)O.
What is the InChIKey of 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid?
The InChIKey is HHFQDRLKVASROB-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19FN2O3/c1-10-7-12(3-4-13(10)14(20)21)19-9-11-8-18(2)6-5-16(11,17)15(19)22/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,20,21)/t11-,16+/m0/s1.
What are the key properties of 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid?
4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid has a molecular weight of 306.34 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aR)-7a-fluoro-5-methyl-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridin-2-yl]-2-methylbenzoic acid is sourced from PubChem (CID 167107840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).