N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide

C19H20FN3O2 — CID 95303272

IUPACN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C19H20FN3O2/c1-13(23-11-10-14-6-2-3-7-15(14)12-23)18(24)21-22-19(25)16-8-4-5-9-17(16)20/h2-9,13H,10-12H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGYGNFUCGUGXAGX-ZDUSSCGKSA-N
MW341.39 g/mol
LogP2.03
Rot. Bonds3

About N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide

N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide (PubChem CID 95303272) has the molecular formula C19H20FN3O2 and a molecular weight of 341.39 g/mol. Its IUPAC name is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide
PubChem CID95303272
Molecular FormulaC19H20FN3O2
Molecular Weight341.39 g/mol
Exact Mass341.15
IUPAC NameN'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide
SMILESC[C@@H](C(=O)NNC(=O)c1ccccc1F)N1CCc2ccccc2C1
InChIInChI=1S/C19H20FN3O2/c1-13(23-11-10-14-6-2-3-7-15(14)12-23)18(24)21-22-19(25)16-8-4-5-9-17(16)20/h2-9,13H,10-12H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1
InChIKeyGYGNFUCGUGXAGX-ZDUSSCGKSA-N
XLogP2.03
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9248397
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)propanamide
CID 9248289
methyl (2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 51886799
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide;dihydrochloride
CID 119523145
N'-[(2S)-2-chloropropanoyl]-2-fluorobenzohydrazide
CID 97300264
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4786224
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
N-(2-amino-2-methylpropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 119628097
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(thian-4-yl)propanamide
CID 56786129
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-hydroxy-4-methylpentyl)propanamide
CID 111461265
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[3-(methylamino)propyl]propanamide;dihydrochloride
CID 119431742
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457

Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide?
The IUPAC name of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide (CID 95303272) is N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide.
What is the SMILES notation for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide?
The canonical SMILES for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide is C[C@@H](C(=O)NNC(=O)c1ccccc1F)N1CCc2ccccc2C1.
What is the InChIKey of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide?
The InChIKey is GYGNFUCGUGXAGX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20FN3O2/c1-13(23-11-10-14-6-2-3-7-15(14)12-23)18(24)21-22-19(25)16-8-4-5-9-17(16)20/h2-9,13H,10-12H2,1H3,(H,21,24)(H,22,25)/t13-/m0/s1.
What are the key properties of N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide?
N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide has a molecular weight of 341.39 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]-2-fluorobenzohydrazide is sourced from PubChem (CID 95303272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).