N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

C21H24FN3O3 — CID 146450253

IUPACN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F
InChIInChI=1S/C21H24FN3O3/c1-12(2)23-21(28)19(26)18-11-15(17-6-4-5-9-25(17)18)20(27)24-14-7-8-16(22)13(3)10-14/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCDKJRLLXWVAXGX-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.23
Rot. Bonds5

About N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide

N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 146450253) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID146450253
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F
InChIInChI=1S/C21H24FN3O3/c1-12(2)23-21(28)19(26)18-11-15(17-6-4-5-9-25(17)18)20(27)24-14-7-8-16(22)13(3)10-14/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,28)(H,24,27)
InChIKeyCDKJRLLXWVAXGX-UHFFFAOYSA-N
XLogP3.23
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 146450253) is N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2cc(C(=O)C(=O)NC(C)C)n3c2CCCC3)ccc1F.
What is the InChIKey of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is CDKJRLLXWVAXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-12(2)23-21(28)19(26)18-11-15(17-6-4-5-9-25(17)18)20(27)24-14-7-8-16(22)13(3)10-14/h7-8,10-12H,4-6,9H2,1-3H3,(H,23,28)(H,24,27).
What are the key properties of N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide?
N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 385.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-methylphenyl)-3-[2-oxo-2-(propan-2-ylamino)acetyl]-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 146450253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).