2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide

C19H24FN3O2 — CID 129432107

IUPAC2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(F)cc1NC(=O)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C19H24FN3O2/c1-12-5-6-14(20)8-16(12)21-18(24)19(25)23-10-13-9-22-7-3-2-4-17(22)15(13)11-23/h5-6,8,13,15,17H,2-4,7,9-11H2,1H3,(H,21,24)/t13-,15+,17-/m0/s1
InChIKeyAYMZECMDGCPAMN-LXZKKBNFSA-N
MW345.42 g/mol
LogP2.02
Rot. Bonds1

About 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide

2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide (PubChem CID 129432107) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide.

Molecular Properties

Compound Name2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide
PubChem CID129432107
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide
SMILESCc1ccc(F)cc1NC(=O)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1
InChIInChI=1S/C19H24FN3O2/c1-12-5-6-14(20)8-16(12)21-18(24)19(25)23-10-13-9-22-7-3-2-4-17(22)15(13)11-23/h5-6,8,13,15,17H,2-4,7,9-11H2,1H3,(H,21,24)/t13-,15+,17-/m0/s1
InChIKeyAYMZECMDGCPAMN-LXZKKBNFSA-N
XLogP2.02
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide with MolForge

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Related Compounds

1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl-(5-fluoro-1H-indol-3-yl)methanone
CID 84588305
1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61192061
1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]piperidine-2-carboxylic acid
CID 43441356
2-[1-[(5-fluoro-2-methylphenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61191042
(3S,4R)-N-(5-fluoro-2-methylphenyl)-3-hydroxy-4-(hydroxymethyl)piperidine-1-carboxamide
CID 56892475
N-(2,4-difluorophenyl)-2-oxo-2-pyrrolidin-1-ylacetamide
CID 47109120
N-(5-fluoro-2-methylphenyl)-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 51454328
4-(aminomethyl)-N-(5-fluoro-2-methylphenyl)cyclohexane-1-carboxamide
CID 79526871
N-(5-fluoro-2-methylphenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62917861
N-(5-chloro-2-methylphenyl)-2-(3-methylpiperidin-1-yl)-2-oxoacetamide
CID 47335793
(3S)-1-cyclopentyl-N-(5-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 8572944
(2S)-N-(5-fluoro-2-methylphenyl)piperidine-2-carboxamide;hydrochloride
CID 119674019

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide?
The IUPAC name of 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide (CID 129432107) is 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide.
What is the SMILES notation for 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide?
The canonical SMILES for 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide is Cc1ccc(F)cc1NC(=O)C(=O)N1C[C@@H]2CN3CCCC[C@H]3[C@@H]2C1.
What is the InChIKey of 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide?
The InChIKey is AYMZECMDGCPAMN-LXZKKBNFSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-12-5-6-14(20)8-16(12)21-18(24)19(25)23-10-13-9-22-7-3-2-4-17(22)15(13)11-23/h5-6,8,13,15,17H,2-4,7,9-11H2,1H3,(H,21,24)/t13-,15+,17-/m0/s1.
What are the key properties of 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide?
2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide has a molecular weight of 345.42 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,9aS,9bS)-1,3,3a,4,6,7,8,9,9a,9b-decahydropyrrolo[3,4-a]indolizin-2-yl]-N-(5-fluoro-2-methylphenyl)-2-oxoacetamide is sourced from PubChem (CID 129432107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).