ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate

C23H24FN5O4 — CID 71143919

IUPACethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate
SMILESCCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(31)12-3-5-29-10-13(8-14(29)7-12)20-18-15(9-26-22(18)30)19(24)21(28-20)27-17-4-6-32-11-16(17)25/h3,5,7-8,10,16-17H,2,4,6,9,11,25H2,1H3,(H,26,30)(H,27,28)/t16-,17+/m0/s1
InChIKeyYPIJGOOTBPNUEW-DLBZAZTESA-N
MW453.47 g/mol
LogP2.09
Rot. Bonds5

About ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate

ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate (PubChem CID 71143919) has the molecular formula C23H24FN5O4 and a molecular weight of 453.47 g/mol. Its IUPAC name is ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate
PubChem CID71143919
Molecular FormulaC23H24FN5O4
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Nameethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate
SMILESCCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1
InChIInChI=1S/C23H24FN5O4/c1-2-33-23(31)12-3-5-29-10-13(8-14(29)7-12)20-18-15(9-26-22(18)30)19(24)21(28-20)27-17-4-6-32-11-16(17)25/h3,5,7-8,10,16-17H,2,4,6,9,11,25H2,1H3,(H,26,30)(H,27,28)/t16-,17+/m0/s1
InChIKeyYPIJGOOTBPNUEW-DLBZAZTESA-N
XLogP2.09
TPSA119.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate?
The IUPAC name of ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate (CID 71143919) is ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate.
What is the SMILES notation for ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate?
The canonical SMILES for ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate is CCOC(=O)c1ccn2cc(-c3nc(N[C@@H]4CCOC[C@@H]4N)c(F)c4c3C(=O)NC4)cc2c1.
What is the InChIKey of ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate?
The InChIKey is YPIJGOOTBPNUEW-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24FN5O4/c1-2-33-23(31)12-3-5-29-10-13(8-14(29)7-12)20-18-15(9-26-22(18)30)19(24)21(28-20)27-17-4-6-32-11-16(17)25/h3,5,7-8,10,16-17H,2,4,6,9,11,25H2,1H3,(H,26,30)(H,27,28)/t16-,17+/m0/s1.
What are the key properties of ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate?
ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[[(3R,4R)-3-aminooxan-4-yl]amino]-7-fluoro-3-oxo-1,2-dihydropyrrolo[3,4-c]pyridin-4-yl]indolizine-7-carboxylate is sourced from PubChem (CID 71143919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).