N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide

C24H22FN3O2 — CID 146198284

IUPACN-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc4cccnc4c3)(C1)C2
InChIInChI=1S/C24H22FN3O2/c1-15(21(29)27-19-8-6-18(25)7-9-19)23-12-24(13-23,14-23)28-22(30)17-5-4-16-3-2-10-26-20(16)11-17/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyPKUIWQXPPVMLDC-UHFFFAOYSA-N
MW403.46 g/mol
LogP4.30
Rot. Bonds5

About N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide

N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide (PubChem CID 146198284) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide.

Molecular Properties

Compound NameN-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide
PubChem CID146198284
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC NameN-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide
SMILESCC(C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc4cccnc4c3)(C1)C2
InChIInChI=1S/C24H22FN3O2/c1-15(21(29)27-19-8-6-18(25)7-9-19)23-12-24(13-23,14-23)28-22(30)17-5-4-16-3-2-10-26-20(16)11-17/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30)
InChIKeyPKUIWQXPPVMLDC-UHFFFAOYSA-N
XLogP4.30
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide?
The IUPAC name of N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide (CID 146198284) is N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide.
What is the SMILES notation for N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide?
The canonical SMILES for N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide is CC(C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3ccc4cccnc4c3)(C1)C2.
What is the InChIKey of N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide?
The InChIKey is PKUIWQXPPVMLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-15(21(29)27-19-8-6-18(25)7-9-19)23-12-24(13-23,14-23)28-22(30)17-5-4-16-3-2-10-26-20(16)11-17/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide?
N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]quinoline-7-carboxamide is sourced from PubChem (CID 146198284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).