(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C24H28FN3O2 — CID 143059561

IUPAC(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CC1)Cc1ccccc1F
InChIInChI=1S/C24H28FN3O2/c25-21-8-4-3-6-17(21)13-19(26)9-12-23(29)28-15-18-7-2-1-5-16(18)14-22(28)24(30)27-20-10-11-20/h1-8,19-20,22H,9-15,26H2,(H,27,30)/t19?,22-/m0/s1
InChIKeyMYTVXYPGSUUOAA-BPARTEKVSA-N
MW409.51 g/mol
LogP2.71
Rot. Bonds7

About (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 143059561) has the molecular formula C24H28FN3O2 and a molecular weight of 409.51 g/mol. Its IUPAC name is (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID143059561
Molecular FormulaC24H28FN3O2
Molecular Weight409.51 g/mol
Exact Mass409.22
IUPAC Name(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CC1)Cc1ccccc1F
InChIInChI=1S/C24H28FN3O2/c25-21-8-4-3-6-17(21)13-19(26)9-12-23(29)28-15-18-7-2-1-5-16(18)14-22(28)24(30)27-20-10-11-20/h1-8,19-20,22H,9-15,26H2,(H,27,30)/t19?,22-/m0/s1
InChIKeyMYTVXYPGSUUOAA-BPARTEKVSA-N
XLogP2.71
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3S)-2-[3-amino-4-(2-fluorophenyl)butanoyl]-N-[(2-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 143059567
3-amino-4-(2-fluorophenyl)-1-[(3S)-3-prop-1-en-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]butan-1-one
CID 143059637
benzyl (3R)-3-(cyclooctylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126009936
3-amino-1-[3-[(3-fluorophenoxy)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-4-(2-fluorophenyl)butan-1-one
CID 73048406
2-[3-(2-aminophenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 120608241
(3S)-N-[(2S)-4-amino-1-(4-chloro-2-fluoroanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311569
(3S)-N-[(2S)-4-amino-1-(3,5-difluoro-4-methylanilino)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134312051
2-[2-(2,6-difluorophenyl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 126783700
(3S)-N-[(2S)-4-amino-1-[(6-fluoro-2,3-dihydro-1H-inden-5-yl)amino]-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 134311737
(3R)-N-[1-(2-fluorophenyl)piperidin-4-yl]-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 124756572
N-[6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 78073948
(3S)-N-[(2R)-6-amino-1-(2,2-diphenylethylamino)-1-oxohexan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 127030694

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 143059561) is (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)NC1CC1)Cc1ccccc1F.
What is the InChIKey of (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is MYTVXYPGSUUOAA-BPARTEKVSA-N. The full InChI is InChI=1S/C24H28FN3O2/c25-21-8-4-3-6-17(21)13-19(26)9-12-23(29)28-15-18-7-2-1-5-16(18)14-22(28)24(30)27-20-10-11-20/h1-8,19-20,22H,9-15,26H2,(H,27,30)/t19?,22-/m0/s1.
What are the key properties of (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[4-amino-5-(2-fluorophenyl)pentanoyl]-N-cyclopropyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 143059561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).