2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide

C16H13FN3O2+ — CID 163410081

IUPAC2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide
SMILESNC(=O)C1=C(N)C(C(=O)c2ccc(F)cc2)=[N+]2CC=CC=C12
InChIInChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-7H,8H2,(H3-,18,19,22)/p+1
InChIKeyLNXVVCBJDDZBQI-UHFFFAOYSA-O
MW298.30 g/mol
LogP0.63
Rot. Bonds3

About 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide

2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide (PubChem CID 163410081) has the molecular formula C16H13FN3O2+ and a molecular weight of 298.30 g/mol. Its IUPAC name is 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide.

Molecular Properties

Compound Name2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide
PubChem CID163410081
Molecular FormulaC16H13FN3O2+
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide
SMILESNC(=O)C1=C(N)C(C(=O)c2ccc(F)cc2)=[N+]2CC=CC=C12
InChIInChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-7H,8H2,(H3-,18,19,22)/p+1
InChIKeyLNXVVCBJDDZBQI-UHFFFAOYSA-O
XLogP0.63
TPSA89.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]-3aH-benzimidazol-2-one
CID 24870726
6-Amino-5-benzoyl-3,4-difluoro-1-benzazepin-2-one
CID 19706924
N-[5-(2-cyclopentylacetyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 58091066
2,6-difluoro-N-[5-[2-(4-fluorophenyl)acetyl]-3-methyl-2H-pyrrol-4-yl]benzamide
CID 58091118
N-[5-(2-cyclohexylacetyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156534
N-[5-(3-cyclohexylpropanoyl)-2H-pyrrol-4-yl]-2,6-difluorobenzamide
CID 59156549
1-[(2-fluorophenyl)methyl]-4-oxo-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide
CID 140419450
(9aS)-4-(3-fluorobenzoyl)-7,8,9,9a-tetrahydro-6H-pyrido[1,2-a]benzimidazol-1-one
CID 142256939
4-Amino-1-butyl-3-(4-fluorobenzoyl)-5,6-dimethylpyridin-2-one
CID 153799377
4-[1-[4-(4-fluorophenyl)-4-oxobutyl]-3,6-dihydro-2H-pyridin-4-yl]benzimidazol-2-one
CID 172755561
6-(4-fluorophenyl)-7-oxo-2,3-dihydro-1H-indolizine-8-carboxamide
CID 175770970
8-(4-fluorophenyl)-7-oxo-2,3-dihydro-1H-indolizine-6-carboxamide
CID 175771091

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide?
The IUPAC name of 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide (CID 163410081) is 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide.
What is the SMILES notation for 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide?
The canonical SMILES for 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide is NC(=O)C1=C(N)C(C(=O)c2ccc(F)cc2)=[N+]2CC=CC=C12.
What is the InChIKey of 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide?
The InChIKey is LNXVVCBJDDZBQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H12FN3O2/c17-10-6-4-9(5-7-10)15(21)14-13(18)12(16(19)22)11-3-1-2-8-20(11)14/h1-7H,8H2,(H3-,18,19,22)/p+1.
What are the key properties of 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide?
2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide has a molecular weight of 298.30 g/mol, XLogP of 0.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(4-fluorobenzoyl)-5H-indolizin-4-ium-1-carboxamide is sourced from PubChem (CID 163410081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).