6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

C19H21FN6O3 — CID 71164914

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CC(=O)NC3)c2c(c1F)CNC2=O
InChIInChI=1S/C19H21FN6O3/c20-16-11-5-23-19(28)15(11)17(9-3-10-4-22-14(27)7-26(10)6-9)25-18(16)24-13-1-2-29-8-12(13)21/h3,6,12-13H,1-2,4-5,7-8,21H2,(H,22,27)(H,23,28)(H,24,25)/t12-,13+/m0/s1
InChIKeyBPMWJPMAOBMXGT-QWHCGFSZSA-N
MW400.41 g/mol
LogP0.09
Rot. Bonds3

About 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71164914) has the molecular formula C19H21FN6O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71164914
Molecular FormulaC19H21FN6O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CC(=O)NC3)c2c(c1F)CNC2=O
InChIInChI=1S/C19H21FN6O3/c20-16-11-5-23-19(28)15(11)17(9-3-10-4-22-14(27)7-26(10)6-9)25-18(16)24-13-1-2-29-8-12(13)21/h3,6,12-13H,1-2,4-5,7-8,21H2,(H,22,27)(H,23,28)(H,24,25)/t12-,13+/m0/s1
InChIKeyBPMWJPMAOBMXGT-QWHCGFSZSA-N
XLogP0.09
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-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-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-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-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71164914) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-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-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-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-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2cc3n(c2)CC(=O)NC3)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is BPMWJPMAOBMXGT-QWHCGFSZSA-N. The full InChI is InChI=1S/C19H21FN6O3/c20-16-11-5-23-19(28)15(11)17(9-3-10-4-22-14(27)7-26(10)6-9)25-18(16)24-13-1-2-29-8-12(13)21/h3,6,12-13H,1-2,4-5,7-8,21H2,(H,22,27)(H,23,28)(H,24,25)/t12-,13+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 400.41 g/mol, XLogP of 0.09, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(3-oxo-2,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71164914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).