(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H20FN3O4 — CID 74239168

IUPAC(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cc(=O)c4cc(F)ccc4[nH]3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20FN3O4/c1-11(24)23-7-12-6-22(9-19(12,10-23)18(26)27)8-14-5-17(25)15-4-13(20)2-3-16(15)21-14/h2-5,12H,6-10H2,1H3,(H,21,25)(H,26,27)/t12-,19-/m1/s1
InChIKeyKATRXFAXOXNRLN-CWTRNNRKSA-N
MW373.38 g/mol
LogP1.03
Rot. Bonds3

About (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 74239168) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID74239168
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCC(=O)N1C[C@H]2CN(Cc3cc(=O)c4cc(F)ccc4[nH]3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H20FN3O4/c1-11(24)23-7-12-6-22(9-19(12,10-23)18(26)27)8-14-5-17(25)15-4-13(20)2-3-16(15)21-14/h2-5,12H,6-10H2,1H3,(H,21,25)(H,26,27)/t12-,19-/m1/s1
InChIKeyKATRXFAXOXNRLN-CWTRNNRKSA-N
XLogP1.03
TPSA93.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 74239168) is (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CC(=O)N1C[C@H]2CN(Cc3cc(=O)c4cc(F)ccc4[nH]3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is KATRXFAXOXNRLN-CWTRNNRKSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-11(24)23-7-12-6-22(9-19(12,10-23)18(26)27)8-14-5-17(25)15-4-13(20)2-3-16(15)21-14/h2-5,12H,6-10H2,1H3,(H,21,25)(H,26,27)/t12-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 373.38 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-acetyl-2-[(6-fluoro-4-oxo-1H-quinolin-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 74239168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).