(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C26H26FN3O3 — CID 129424531

IUPAC(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)[C@@H]12
InChIInChI=1S/C26H26FN3O3/c1-17-4-2-7-22-23(17)26(33)30(25(22)32)21-6-3-5-18(16-21)24(31)29-14-12-28(13-15-29)20-10-8-19(27)9-11-20/h2-6,8-11,16-17,22-23H,7,12-15H2,1H3/t17-,22-,23+/m1/s1
InChIKeyRSSGZZGOMCPFEH-ZQMYSKGWSA-N
MW447.51 g/mol
LogP3.49
Rot. Bonds3

About (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 129424531) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID129424531
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESC[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)[C@@H]12
InChIInChI=1S/C26H26FN3O3/c1-17-4-2-7-22-23(17)26(33)30(25(22)32)21-6-3-5-18(16-21)24(31)29-14-12-28(13-15-29)20-10-8-19(27)9-11-20/h2-6,8-11,16-17,22-23H,7,12-15H2,1H3/t17-,22-,23+/m1/s1
InChIKeyRSSGZZGOMCPFEH-ZQMYSKGWSA-N
XLogP3.49
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11907673
(3aS,4S,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7067076
(3aS,4R,7aR)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 1291777
(3aR,4R,7aS)-2-(3-acetylphenyl)-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11870206
(1R,2R,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130117
(1R,2S,6S,7R)-4-[3-(4-phenylpiperazine-1-carbonyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98130118
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aR,4S,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 11898332
[(2S)-1-oxo-1-phenylpropan-2-yl] 3-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 7334481
(1R,2S,6S,7R)-4-[3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98141423
[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-pyrrolidin-1-ylmethanone
CID 109051662
3-[(3aR,4R,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-phenylethyl)benzamide
CID 98141403
5-[(3aR,4R,7aS)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-2-chlorobenzoic acid
CID 898781

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 129424531) is (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is C[C@@H]1C=CC[C@H]2C(=O)N(c3cccc(C(=O)N4CCN(c5ccc(F)cc5)CC4)c3)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is RSSGZZGOMCPFEH-ZQMYSKGWSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-4-2-7-22-23(17)26(33)30(25(22)32)21-6-3-5-18(16-21)24(31)29-14-12-28(13-15-29)20-10-8-19(27)9-11-20/h2-6,8-11,16-17,22-23H,7,12-15H2,1H3/t17-,22-,23+/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 447.51 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-[3-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]-4-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 129424531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).