6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C16H17FN4O2S — CID 58317576

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O
InChIInChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4,7,10-11H,1,3,5-6,18H2,(H,19,22)(H,20,21)/t10-,11+/m0/s1
InChIKeyRAGCQARLABKAAH-WDEREUQCSA-N
MW348.40 g/mol
LogP1.72
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317576) has the molecular formula C16H17FN4O2S and a molecular weight of 348.40 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317576
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O
InChIInChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4,7,10-11H,1,3,5-6,18H2,(H,19,22)(H,20,21)/t10-,11+/m0/s1
InChIKeyRAGCQARLABKAAH-WDEREUQCSA-N
XLogP1.72
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317576) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2ccsc2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is RAGCQARLABKAAH-WDEREUQCSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-13-9-5-19-16(22)12(9)14(8-2-4-24-7-8)21-15(13)20-11-1-3-23-6-10(11)18/h2,4,7,10-11H,1,3,5-6,18H2,(H,19,22)(H,20,21)/t10-,11+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 348.40 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-3-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).