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

C20H19FN4O3 — CID 58317539

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C20H19FN4O3/c21-17-11-7-23-20(26)16(11)18(12-8-28-15-4-2-1-3-10(12)15)25-19(17)24-14-5-6-27-9-13(14)22/h1-4,8,13-14H,5-7,9,22H2,(H,23,26)(H,24,25)/t13-,14+/m0/s1
InChIKeyHTFZCIZUCWDECV-UONOGXRCSA-N
MW382.40 g/mol
LogP2.41
Rot. Bonds3

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 58317539) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID58317539
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O
InChIInChI=1S/C20H19FN4O3/c21-17-11-7-23-20(26)16(11)18(12-8-28-15-4-2-1-3-10(12)15)25-19(17)24-14-5-6-27-9-13(14)22/h1-4,8,13-14H,5-7,9,22H2,(H,23,26)(H,24,25)/t13-,14+/m0/s1
InChIKeyHTFZCIZUCWDECV-UONOGXRCSA-N
XLogP2.41
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-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]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 58317539) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2coc3ccccc23)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is HTFZCIZUCWDECV-UONOGXRCSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-17-11-7-23-20(26)16(11)18(12-8-28-15-4-2-1-3-10(12)15)25-19(17)24-14-5-6-27-9-13(14)22/h1-4,8,13-14H,5-7,9,22H2,(H,23,26)(H,24,25)/t13-,14+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 382.40 g/mol, XLogP of 2.41, 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]-4-(1-benzofuran-3-yl)-7-fluoro-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 58317539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).