(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

C22H26FN3O3 — CID 54663886

IUPAC(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC
InChIInChI=1S/C22H26FN3O3/c1-3-24-21(28)20-16(12-27)15-11-26-18(19(15)25(20)4-2)10-9-14(22(26)29)13-7-5-6-8-17(13)23/h5-10,15-16,19-20,27H,3-4,11-12H2,1-2H3,(H,24,28)/t15-,16-,19+,20-/m1/s1
InChIKeyLAWHNJWAEYKZQQ-YAJHFMINSA-N
MW399.47 g/mol
LogP1.77
Rot. Bonds5

About (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide

(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (PubChem CID 54663886) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-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,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
PubChem CID54663886
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
SMILESCCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC
InChIInChI=1S/C22H26FN3O3/c1-3-24-21(28)20-16(12-27)15-11-26-18(19(15)25(20)4-2)10-9-14(22(26)29)13-7-5-6-8-17(13)23/h5-10,15-16,19-20,27H,3-4,11-12H2,1-2H3,(H,24,28)/t15-,16-,19+,20-/m1/s1
InChIKeyLAWHNJWAEYKZQQ-YAJHFMINSA-N
XLogP1.77
TPSA74.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S,3aR,9bR)-1-(cyclopropylmethyl)-N-ethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663675
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663904
(2S,3S,3aR,9bR)-1-[(2,5-difluorophenyl)methyl]-N-ethyl-3-(hydroxymethyl)-6-oxo-7-phenyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664300
(2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(4-methylpiperazine-1-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54660867
(2R,3R,3aS,9bS)-1-benzyl-N-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-4-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663153
(2S,3S,3aR,9bR)-7-(2-fluorophenyl)-3-(hydroxymethyl)-2-(morpholine-4-carbonyl)-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54663143
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-7-(4-fluorophenyl)-3-(hydroxymethyl)-6-oxo-N-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663617
(1R,9S,10S,11S)-12-acetyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54661520
(1S,9R,10R,11R)-12-(cyclopropylmethyl)-5-(2-fluorophenyl)-10-(hydroxymethyl)-6-oxo-N-propyl-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide
CID 54662382
(1S,9R,10R,11R)-12-ethyl-5-(2-fluorophenyl)-10-(hydroxymethyl)-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661622
methyl (2R,3R,3aS,9bS)-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-(pyrazine-2-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663373
(2R,3R,3aS,9bS)-N-cyclohexyl-1-ethyl-3-(hydroxymethyl)-6-oxo-7-pyridin-3-yl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663327

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-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,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide (CID 54663886) is (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-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,1-diethyl-7-(2-fluorophenyl)-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,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is CCNC(=O)[C@H]1[C@H](CO)[C@H]2Cn3c(ccc(-c4ccccc4F)c3=O)[C@H]2N1CC.
What is the InChIKey of (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
The InChIKey is LAWHNJWAEYKZQQ-YAJHFMINSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-3-24-21(28)20-16(12-27)15-11-26-18(19(15)25(20)4-2)10-9-14(22(26)29)13-7-5-6-8-17(13)23/h5-10,15-16,19-20,27H,3-4,11-12H2,1-2H3,(H,24,28)/t15-,16-,19+,20-/m1/s1.
What are the key properties of (2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide?
(2R,3R,3aS,9bS)-N,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide has a molecular weight of 399.47 g/mol, XLogP of 1.77, 5 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,1-diethyl-7-(2-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide is sourced from PubChem (CID 54663886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).