(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C21H21FN2O3 — CID 51511306

IUPAC(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2O3/c22-16-7-5-14(6-8-16)15-9-11-23(12-10-15)19(25)13-24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-9,17-18H,3-4,10-13H2/t17-,18-/m1/s1
InChIKeyWCQZXBOYFRNQRH-QZTJIDSGSA-N
MW368.41 g/mol
LogP2.39
Rot. Bonds3

About (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 51511306) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID51511306
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESO=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC=C(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN2O3/c22-16-7-5-14(6-8-16)15-9-11-23(12-10-15)19(25)13-24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-9,17-18H,3-4,10-13H2/t17-,18-/m1/s1
InChIKeyWCQZXBOYFRNQRH-QZTJIDSGSA-N
XLogP2.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 23149835
(1R,2R,6S,7R)-4-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98151273
3-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 17402349
[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8577130
(3aR,7aS)-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 2489759
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-hydroxy-4-methylpentan-1-one
CID 177042462
(5R)-5-[3-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97121739
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 46448338
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(3R)-morpholin-3-yl]ethanone
CID 95720133
2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 16606859
2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 120690598
1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-[(5R,7R)-3-hydroxy-1-adamantyl]ethanone
CID 98168287

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 51511306) is (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is O=C(CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)N1CC=C(c2ccc(F)cc2)CC1.
What is the InChIKey of (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WCQZXBOYFRNQRH-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-16-7-5-14(6-8-16)15-9-11-23(12-10-15)19(25)13-24-20(26)17-3-1-2-4-18(17)21(24)27/h1-2,5-9,17-18H,3-4,10-13H2/t17-,18-/m1/s1.
What are the key properties of (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 368.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-2-[2-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 51511306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).