(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide

C19H23FN2O3 — CID 31737906

IUPAC(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H23FN2O3/c1-12(17(23)21-10-9-13-5-4-6-14(20)11-13)22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1
InChIKeyNLIVZMSIOYCGNJ-VBNZEHGJSA-N
MW346.40 g/mol
LogP2.05
Rot. Bonds5

About (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide

(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide (PubChem CID 31737906) has the molecular formula C19H23FN2O3 and a molecular weight of 346.40 g/mol. Its IUPAC name is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
PubChem CID31737906
Molecular FormulaC19H23FN2O3
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Name(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide
SMILESC[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O
InChIInChI=1S/C19H23FN2O3/c1-12(17(23)21-10-9-13-5-4-6-14(20)11-13)22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1
InChIKeyNLIVZMSIOYCGNJ-VBNZEHGJSA-N
XLogP2.05
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-piperazin-1-ylpropanamide
CID 43566424
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CID 112790688
(2S)-2-amino-N-[2-(3-fluorophenyl)ethyl]propanamide
CID 61145838
1-cyclohexyl-3-[2-(3-fluorophenyl)ethyl]-1-methylurea
CID 108901132
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylbutanamide
CID 43566282
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8847542
N-[3-(3-fluorophenyl)propyl]-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 110211041
2-amino-N-[2-(3-fluorophenyl)ethyl]-3-methylpentanamide
CID 43566279
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(2-chlorophenyl)methyl]propanamide
CID 7988265
N-[2-(3-fluorophenyl)ethyl]-1-(2-methylpropanoyl)piperidine-4-carboxamide
CID 32796393
2-amino-N-[2-(3-fluorophenyl)ethyl]-4-methylpentanamide
CID 43566283
2-(cyclopropylmethylamino)-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 60868325

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide (CID 31737906) is (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide is C[C@@H](C(=O)NCCc1cccc(F)c1)N1C(=O)[C@H]2CCCC[C@H]2C1=O.
What is the InChIKey of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide?
The InChIKey is NLIVZMSIOYCGNJ-VBNZEHGJSA-N. The full InChI is InChI=1S/C19H23FN2O3/c1-12(17(23)21-10-9-13-5-4-6-14(20)11-13)22-18(24)15-7-2-3-8-16(15)19(22)25/h4-6,11-12,15-16H,2-3,7-10H2,1H3,(H,21,23)/t12-,15-,16+/m0/s1.
What are the key properties of (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide?
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide has a molecular weight of 346.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(3-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 31737906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).