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

C16H17FN4O2S — CID 53251013

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O
InChIInChI=1S/C16H17FN4O2S/c17-13-8-6-19-16(22)12(8)14(11-2-1-5-24-11)21-15(13)20-10-3-4-23-7-9(10)18/h1-2,5,9-10H,3-4,6-7,18H2,(H,19,22)(H,20,21)/t9-,10+/m0/s1
InChIKeyCRXNLSFJLAXVGI-VHSXEESVSA-N
MW348.40 g/mol
LogP1.72
Rot. Bonds3

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 53251013) 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-2-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-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID53251013
Molecular FormulaC16H17FN4O2S
Molecular Weight348.40 g/mol
Exact Mass348.11
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O
InChIInChI=1S/C16H17FN4O2S/c17-13-8-6-19-16(22)12(8)14(11-2-1-5-24-11)21-15(13)20-10-3-4-23-7-9(10)18/h1-2,5,9-10H,3-4,6-7,18H2,(H,19,22)(H,20,21)/t9-,10+/m0/s1
InChIKeyCRXNLSFJLAXVGI-VHSXEESVSA-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

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

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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-2-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-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 53251013) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-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-2-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-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2cccs2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is CRXNLSFJLAXVGI-VHSXEESVSA-N. The full InChI is InChI=1S/C16H17FN4O2S/c17-13-8-6-19-16(22)12(8)14(11-2-1-5-24-11)21-15(13)20-10-3-4-23-7-9(10)18/h1-2,5,9-10H,3-4,6-7,18H2,(H,19,22)(H,20,21)/t9-,10+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-thiophen-2-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-2-yl-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 53251013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).