N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C22H22FN5O4 — CID 146476442

IUPACN-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc(CNC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(C)c3)c3n2CCCC3)n1
InChIInChI=1S/C22H22FN5O4/c1-12-9-14(6-7-16(12)23)26-21(30)15-10-18(28-8-4-3-5-17(15)28)20(29)22(31)24-11-19-25-13(2)27-32-19/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,24,31)(H,26,30)
InChIKeyYHEVOCSPDBGPIL-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.71
Rot. Bonds6

About N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146476442) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146476442
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1noc(CNC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(C)c3)c3n2CCCC3)n1
InChIInChI=1S/C22H22FN5O4/c1-12-9-14(6-7-16(12)23)26-21(30)15-10-18(28-8-4-3-5-17(15)28)20(29)22(31)24-11-19-25-13(2)27-32-19/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,24,31)(H,26,30)
InChIKeyYHEVOCSPDBGPIL-UHFFFAOYSA-N
XLogP2.71
TPSA119.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146476442) is N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1noc(CNC(=O)C(=O)c2cc(C(=O)Nc3ccc(F)c(C)c3)c3n2CCCC3)n1.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is YHEVOCSPDBGPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c1-12-9-14(6-7-16(12)23)26-21(30)15-10-18(28-8-4-3-5-17(15)28)20(29)22(31)24-11-19-25-13(2)27-32-19/h6-7,9-10H,3-5,8,11H2,1-2H3,(H,24,31)(H,26,30).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 439.45 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylamino]-2-oxoacetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146476442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).