5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide

C22H25FN2O3 — CID 167802304

IUPAC5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide
SMILESCC1(CCC(=O)N2CC3CC(NC(=O)c4c(F)ccc5occc45)C2C3)CC1
InChIInChI=1S/C22H25FN2O3/c1-22(7-8-22)6-4-19(26)25-12-13-10-16(17(25)11-13)24-21(27)20-14-5-9-28-18(14)3-2-15(20)23/h2-3,5,9,13,16-17H,4,6-8,10-12H2,1H3,(H,24,27)
InChIKeyPROCKXFQWROOMA-UHFFFAOYSA-N
MW384.45 g/mol
LogP3.87
Rot. Bonds5

About 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide

5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide (PubChem CID 167802304) has the molecular formula C22H25FN2O3 and a molecular weight of 384.45 g/mol. Its IUPAC name is 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide
PubChem CID167802304
Molecular FormulaC22H25FN2O3
Molecular Weight384.45 g/mol
Exact Mass384.18
IUPAC Name5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide
SMILESCC1(CCC(=O)N2CC3CC(NC(=O)c4c(F)ccc5occc45)C2C3)CC1
InChIInChI=1S/C22H25FN2O3/c1-22(7-8-22)6-4-19(26)25-12-13-10-16(17(25)11-13)24-21(27)20-14-5-9-28-18(14)3-2-15(20)23/h2-3,5,9,13,16-17H,4,6-8,10-12H2,1H3,(H,24,27)
InChIKeyPROCKXFQWROOMA-UHFFFAOYSA-N
XLogP3.87
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide?
The IUPAC name of 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide (CID 167802304) is 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide.
What is the SMILES notation for 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide?
The canonical SMILES for 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide is CC1(CCC(=O)N2CC3CC(NC(=O)c4c(F)ccc5occc45)C2C3)CC1.
What is the InChIKey of 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide?
The InChIKey is PROCKXFQWROOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3/c1-22(7-8-22)6-4-19(26)25-12-13-10-16(17(25)11-13)24-21(27)20-14-5-9-28-18(14)3-2-15(20)23/h2-3,5,9,13,16-17H,4,6-8,10-12H2,1H3,(H,24,27).
What are the key properties of 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide?
5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide has a molecular weight of 384.45 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-[3-(1-methylcyclopropyl)propanoyl]-2-azabicyclo[2.2.1]heptan-6-yl]-1-benzofuran-4-carboxamide is sourced from PubChem (CID 167802304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).