methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

C25H24FN3O4 — CID 54662299

IUPACmethyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1F
InChIInChI=1S/C25H24FN3O4/c1-33-25(32)23-19(14-30)18-13-28-21(7-6-17(24(28)31)15-8-10-27-11-9-15)22(18)29(23)12-16-4-2-3-5-20(16)26/h2-11,18-19,22-23,30H,12-14H2,1H3/t18-,19-,22+,23-/m1/s1
InChIKeyQADCVCTVMLMTQM-PJIZGREPSA-N
MW449.48 g/mol
LogP2.39
Rot. Bonds5

About methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate

methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (PubChem CID 54662299) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
PubChem CID54662299
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Namemethyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
SMILESCOC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1F
InChIInChI=1S/C25H24FN3O4/c1-33-25(32)23-19(14-30)18-13-28-21(7-6-17(24(28)31)15-8-10-27-11-9-15)22(18)29(23)12-16-4-2-3-5-20(16)26/h2-11,18-19,22-23,30H,12-14H2,1H3/t18-,19-,22+,23-/m1/s1
InChIKeyQADCVCTVMLMTQM-PJIZGREPSA-N
XLogP2.39
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The IUPAC name of methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate (CID 54662299) is methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate.
What is the SMILES notation for methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The canonical SMILES for methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is COC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccncc4)c3=O)[C@H]2N1Cc1ccccc1F.
What is the InChIKey of methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
The InChIKey is QADCVCTVMLMTQM-PJIZGREPSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-33-25(32)23-19(14-30)18-13-28-21(7-6-17(24(28)31)15-8-10-27-11-9-15)22(18)29(23)12-16-4-2-3-5-20(16)26/h2-11,18-19,22-23,30H,12-14H2,1H3/t18-,19-,22+,23-/m1/s1.
What are the key properties of methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate?
methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate has a molecular weight of 449.48 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,3aS,9bS)-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate is sourced from PubChem (CID 54662299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).