(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide

C23H23FN2O2 — CID 70330135

IUPAC(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide
SMILESC=C([C@H](O)[C@@H](C)C(=O)NCC#Cc1ccc(F)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C23H23FN2O2/c1-16(23(28)25-13-5-6-18-9-11-21(24)12-10-18)22(27)17(2)26-14-19-7-3-4-8-20(19)15-26/h3-4,7-12,16,22,27H,2,13-15H2,1H3,(H,25,28)/t16-,22-/m1/s1
InChIKeyHYKAAZAMNUJRFD-OPAMFIHVSA-N
MW378.45 g/mol
LogP2.82
Rot. Bonds5

About (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide

(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide (PubChem CID 70330135) has the molecular formula C23H23FN2O2 and a molecular weight of 378.45 g/mol. Its IUPAC name is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide.

Molecular Properties

Compound Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide
PubChem CID70330135
Molecular FormulaC23H23FN2O2
Molecular Weight378.45 g/mol
Exact Mass378.17
IUPAC Name(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide
SMILESC=C([C@H](O)[C@@H](C)C(=O)NCC#Cc1ccc(F)cc1)N1Cc2ccccc2C1
InChIInChI=1S/C23H23FN2O2/c1-16(23(28)25-13-5-6-18-9-11-21(24)12-10-18)22(27)17(2)26-14-19-7-3-4-8-20(19)15-26/h3-4,7-12,16,22,27H,2,13-15H2,1H3,(H,25,28)/t16-,22-/m1/s1
InChIKeyHYKAAZAMNUJRFD-OPAMFIHVSA-N
XLogP2.82
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-fluorophenyl)prop-2-ynyl]-2-phenylbutanamide
CID 90548192
N-[3-(4-fluorophenyl)prop-2-ynyl]-4-oxo-4-phenylbutanamide
CID 90548026
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
N-[3-(4-fluorophenyl)prop-2-ynyl]pentanamide
CID 90548082
N-(3-chloropropyl)-3-hydroxy-2-methyl-4-(4-phenylpiperazin-1-yl)pent-4-enamide;toluene
CID 143478503
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
3-chloro-N-[3-(4-fluorophenyl)prop-2-ynyl]-2,2-dimethylpropanamide
CID 90548105
(2R,3S)-1-(1,3-dihydroisoindol-2-yl)-2,3-dihydroxybutan-1-one
CID 143154451
1,3-dihydroisoindol-2-yl-(4-fluorophenyl)methanone
CID 62230828
N-benzyl-3-(4-fluorophenyl)prop-2-yn-1-amine
CID 132551768
N-[3-(4-fluorophenyl)prop-2-ynyl]-2-oxo-1H-pyridine-3-carboxamide
CID 90548030
3-amino-N-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-methylbutanamide;hydrochloride
CID 120500823

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide?
The IUPAC name of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide (CID 70330135) is (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide.
What is the SMILES notation for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide?
The canonical SMILES for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide is C=C([C@H](O)[C@@H](C)C(=O)NCC#Cc1ccc(F)cc1)N1Cc2ccccc2C1.
What is the InChIKey of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide?
The InChIKey is HYKAAZAMNUJRFD-OPAMFIHVSA-N. The full InChI is InChI=1S/C23H23FN2O2/c1-16(23(28)25-13-5-6-18-9-11-21(24)12-10-18)22(27)17(2)26-14-19-7-3-4-8-20(19)15-26/h3-4,7-12,16,22,27H,2,13-15H2,1H3,(H,25,28)/t16-,22-/m1/s1.
What are the key properties of (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide?
(2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide has a molecular weight of 378.45 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-(1,3-dihydroisoindol-2-yl)-N-[3-(4-fluorophenyl)prop-2-ynyl]-3-hydroxy-2-methylpent-4-enamide is sourced from PubChem (CID 70330135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).