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

C17H21FN2O3 — CID 167107847

IUPAC5-[(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
SMILESCc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)cc(C(=O)O)c1C
InChIInChI=1S/C17H21FN2O3/c1-10-6-13(7-14(11(10)2)15(21)22)20-9-12-8-19(3)5-4-17(12,18)16(20)23/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyYXZNMSDBHUBLAP-YVEFUNNKSA-N
MW320.36 g/mol
LogP2.01
Rot. Bonds2

About 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

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 (PubChem CID 167107847) has the molecular formula C17H21FN2O3 and a molecular weight of 320.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID167107847
Molecular FormulaC17H21FN2O3
Molecular Weight320.36 g/mol
Exact Mass320.15
IUPAC Name5-[(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
SMILESCc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)cc(C(=O)O)c1C
InChIInChI=1S/C17H21FN2O3/c1-10-6-13(7-14(11(10)2)15(21)22)20-9-12-8-19(3)5-4-17(12,18)16(20)23/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-,17+/m0/s1
InChIKeyYXZNMSDBHUBLAP-YVEFUNNKSA-N
XLogP2.01
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(N2C[C@@H]3CN(C)CC[C@]3(F)C2=O)cc(C(=O)O)c1C.
What is the InChIKey of 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?
The InChIKey is YXZNMSDBHUBLAP-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H21FN2O3/c1-10-6-13(7-14(11(10)2)15(21)22)20-9-12-8-19(3)5-4-17(12,18)16(20)23/h6-7,12H,4-5,8-9H2,1-3H3,(H,21,22)/t12-,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 320.36 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167107847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).