N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide

C24H22FN3O2 — CID 146198224

IUPACN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc4cnccc34)(C1)C2
InChIInChI=1S/C24H22FN3O2/c1-15(21(29)27-18-7-5-17(25)6-8-18)23-12-24(13-23,14-23)28-22(30)20-4-2-3-16-11-26-10-9-19(16)20/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30)/t15-,23?,24?/m1/s1
InChIKeyUUXXMDKNPVZTHQ-QNEKTZMESA-N
MW403.46 g/mol
LogP4.30
Rot. Bonds5

About N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide

N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide (PubChem CID 146198224) has the molecular formula C24H22FN3O2 and a molecular weight of 403.46 g/mol. Its IUPAC name is N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide.

Molecular Properties

Compound NameN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
PubChem CID146198224
Molecular FormulaC24H22FN3O2
Molecular Weight403.46 g/mol
Exact Mass403.17
IUPAC NameN-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide
SMILESC[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc4cnccc34)(C1)C2
InChIInChI=1S/C24H22FN3O2/c1-15(21(29)27-18-7-5-17(25)6-8-18)23-12-24(13-23,14-23)28-22(30)20-4-2-3-16-11-26-10-9-19(16)20/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30)/t15-,23?,24?/m1/s1
InChIKeyUUXXMDKNPVZTHQ-QNEKTZMESA-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

Analyze N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide with MolForge

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Related Compounds

5-tert-butyl-1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 2801003
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CID 46184600
3-amino-2-(2-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031817
3-amino-2-(3-fluorophenyl)-N-isoquinolin-6-ylpropanamide
CID 127031818
N-(pyridin-4-yl)naphthalene-1-carboxamide
CID 854749
4-butyl-N-isoquinolin-5-ylbenzamide
CID 44450355
4-(aminomethyl)-N-(3-fluoro-4-pyridinyl)-3-[3-(phenylcarbamoyl)phenyl]benzamide
CID 118737322
N-(2-tert-butylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 2386554
N-(4-propylphenyl)-2-(2-pyridin-4-ylethyl)benzamide
CID 9906150
Rock-IN-1
CID 16666062
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide
CID 22057968

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide?
The IUPAC name of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide (CID 146198224) is N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide.
What is the SMILES notation for N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide?
The canonical SMILES for N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide is C[C@H](C(=O)Nc1ccc(F)cc1)C12CC(NC(=O)c3cccc4cnccc34)(C1)C2.
What is the InChIKey of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide?
The InChIKey is UUXXMDKNPVZTHQ-QNEKTZMESA-N. The full InChI is InChI=1S/C24H22FN3O2/c1-15(21(29)27-18-7-5-17(25)6-8-18)23-12-24(13-23,14-23)28-22(30)20-4-2-3-16-11-26-10-9-19(16)20/h2-11,15H,12-14H2,1H3,(H,27,29)(H,28,30)/t15-,23?,24?/m1/s1.
What are the key properties of N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide?
N-[3-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-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-[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl]-1-bicyclo[1.1.1]pentanyl]isoquinoline-5-carboxamide is sourced from PubChem (CID 146198224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).