(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C26H26FN3O3 — CID 54661721

IUPAC(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccc1F
InChIInChI=1S/C26H26FN3O3/c27-21-10-5-4-9-18(21)14-30-24-19(15-29-22(24)11-6-12-23(29)32)20(16-31)25(30)26(33)28-13-17-7-2-1-3-8-17/h1-12,19-20,24-25,31H,13-16H2,(H,28,33)/t19-,20-,24+,25-/m1/s1
InChIKeyVJURSMOFKWISFI-KYXKYNKESA-N
MW447.51 g/mol
LogP2.47
Rot. Bonds6

About (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54661721) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.

Molecular Properties

Compound Name(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54661721
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccc1F
InChIInChI=1S/C26H26FN3O3/c27-21-10-5-4-9-18(21)14-30-24-19(15-29-22(24)11-6-12-23(29)32)20(16-31)25(30)26(33)28-13-17-7-2-1-3-8-17/h1-12,19-20,24-25,31H,13-16H2,(H,28,33)/t19-,20-,24+,25-/m1/s1
InChIKeyVJURSMOFKWISFI-KYXKYNKESA-N
XLogP2.47
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The IUPAC name of (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54661721) is (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide.
What is the SMILES notation for (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The canonical SMILES for (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is O=C(NCc1ccccc1)[C@H]1[C@H](CO)[C@H]2Cn3c(cccc3=O)[C@H]2N1Cc1ccccc1F.
What is the InChIKey of (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is VJURSMOFKWISFI-KYXKYNKESA-N. The full InChI is InChI=1S/C26H26FN3O3/c27-21-10-5-4-9-18(21)14-30-24-19(15-29-22(24)11-6-12-23(29)32)20(16-31)25(30)26(33)28-13-17-7-2-1-3-8-17/h1-12,19-20,24-25,31H,13-16H2,(H,28,33)/t19-,20-,24+,25-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 447.51 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,9bS)-N-benzyl-1-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54661721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).