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

C20H19F2N5O2 — CID 71143980

IUPAC6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3cc(F)ccn3c2)c2c(c1F)CNC2=O
InChIInChI=1S/C20H19F2N5O2/c21-11-1-3-27-8-10(5-12(27)6-11)18-16-13(7-24-20(16)28)17(22)19(26-18)25-15-2-4-29-9-14(15)23/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)/t14-,15+/m0/s1
InChIKeyLNUPKAHAQAKCAC-LSDHHAIUSA-N
MW399.40 g/mol
LogP2.05
Rot. Bonds3

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

6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (PubChem CID 71143980) has the molecular formula C20H19F2N5O2 and a molecular weight of 399.40 g/mol. Its IUPAC name is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-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-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
PubChem CID71143980
Molecular FormulaC20H19F2N5O2
Molecular Weight399.40 g/mol
Exact Mass399.15
IUPAC Name6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one
SMILESN[C@H]1COCC[C@H]1Nc1nc(-c2cc3cc(F)ccn3c2)c2c(c1F)CNC2=O
InChIInChI=1S/C20H19F2N5O2/c21-11-1-3-27-8-10(5-12(27)6-11)18-16-13(7-24-20(16)28)17(22)19(26-18)25-15-2-4-29-9-14(15)23/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)/t14-,15+/m0/s1
InChIKeyLNUPKAHAQAKCAC-LSDHHAIUSA-N
XLogP2.05
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-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-(7-fluoroindolizin-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-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one (CID 71143980) is 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-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-(7-fluoroindolizin-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-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is N[C@H]1COCC[C@H]1Nc1nc(-c2cc3cc(F)ccn3c2)c2c(c1F)CNC2=O.
What is the InChIKey of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
The InChIKey is LNUPKAHAQAKCAC-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H19F2N5O2/c21-11-1-3-27-8-10(5-12(27)6-11)18-16-13(7-24-20(16)28)17(22)19(26-18)25-15-2-4-29-9-14(15)23/h1,3,5-6,8,14-15H,2,4,7,9,23H2,(H,24,28)(H,25,26)/t14-,15+/m0/s1.
What are the key properties of 6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one?
6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-4-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one has a molecular weight of 399.40 g/mol, XLogP of 2.05, 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-(7-fluoroindolizin-2-yl)-1,2-dihydropyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 71143980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).