(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

C27H29FN4O4 — CID 54662594

IUPAC(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESO=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1Cc1cocn1)N1CCCCC1
InChIInChI=1S/C27H29FN4O4/c28-18-6-4-5-17(11-18)20-7-8-23-24-21(13-31(23)26(20)34)22(14-33)25(27(35)30-9-2-1-3-10-30)32(24)12-19-15-36-16-29-19/h4-8,11,15-16,21-22,24-25,33H,1-3,9-10,12-14H2/t21-,22-,24+,25-/m0/s1
InChIKeyZABSAYKNBPKVPJ-HFOXQMJASA-N
MW492.55 g/mol
LogP2.82
Rot. Bonds5

About (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one

(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (PubChem CID 54662594) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.

Molecular Properties

Compound Name(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
PubChem CID54662594
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
SMILESO=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1Cc1cocn1)N1CCCCC1
InChIInChI=1S/C27H29FN4O4/c28-18-6-4-5-17(11-18)20-7-8-23-24-21(13-31(23)26(20)34)22(14-33)25(27(35)30-9-2-1-3-10-30)32(24)12-19-15-36-16-29-19/h4-8,11,15-16,21-22,24-25,33H,1-3,9-10,12-14H2/t21-,22-,24+,25-/m0/s1
InChIKeyZABSAYKNBPKVPJ-HFOXQMJASA-N
XLogP2.82
TPSA91.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,3aR,9bR)-N-cyclohexyl-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-methyl-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54664760
(2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-N,N-dimethyl-6-oxo-1-propyl-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54662071
(1S,9R,10R,11R)-5-(3-fluorophenyl)-10-(hydroxymethyl)-12-methyl-11-(morpholine-4-carbonyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-dien-6-one
CID 54661967
(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
(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
(2S,3S,3aR,9bR)-1-acetyl-N-[3-(dimethylamino)propyl]-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660977
(2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-2-(piperidine-1-carbonyl)-7-[(Z)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one
CID 54664246
(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
(2S,3S,3aR,9bR)-N-[3-(dimethylamino)propyl]-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-6-oxo-7-[(E)-prop-1-enyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54663125
(2R,3R,3aS,9bS)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-1-methyl-6-oxo-N-(2-piperidin-1-ylethyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxamide
CID 54660881
methyl (2R,3R,3aS,9bS)-1-(cyclopropylmethyl)-3-(hydroxymethyl)-7-(3-methoxyphenyl)-6-oxo-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylate
CID 54663054

Frequently Asked Questions

What is the IUPAC name of (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The IUPAC name of (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one (CID 54662594) is (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one.
What is the SMILES notation for (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The canonical SMILES for (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is O=C([C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(-c4cccc(F)c4)c3=O)[C@@H]2N1Cc1cocn1)N1CCCCC1.
What is the InChIKey of (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
The InChIKey is ZABSAYKNBPKVPJ-HFOXQMJASA-N. The full InChI is InChI=1S/C27H29FN4O4/c28-18-6-4-5-17(11-18)20-7-8-23-24-21(13-31(23)26(20)34)22(14-33)25(27(35)30-9-2-1-3-10-30)32(24)12-19-15-36-16-29-19/h4-8,11,15-16,21-22,24-25,33H,1-3,9-10,12-14H2/t21-,22-,24+,25-/m0/s1.
What are the key properties of (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one?
(2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one has a molecular weight of 492.55 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,3aR,9bR)-7-(3-fluorophenyl)-3-(hydroxymethyl)-1-(1,3-oxazol-4-ylmethyl)-2-(piperidine-1-carbonyl)-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizin-6-one is sourced from PubChem (CID 54662594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).