(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C23H24FN3O4 — CID 98365254

IUPAC(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H24FN3O4/c1-14-5-7-18-19(11-14)23(29)26(22(18)28)17-6-8-20(21(13-17)27(30)31)25-10-9-15-3-2-4-16(24)12-15/h2-4,6,8,12-14,18-19,25H,5,7,9-11H2,1H3/t14-,18+,19-/m1/s1
InChIKeyAPFYGMHZPHGWLZ-MDASCCDHSA-N
MW425.46 g/mol
LogP4.31
Rot. Bonds6

About (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 98365254) has the molecular formula C23H24FN3O4 and a molecular weight of 425.46 g/mol. Its IUPAC name is (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID98365254
Molecular FormulaC23H24FN3O4
Molecular Weight425.46 g/mol
Exact Mass425.18
IUPAC Name(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1
InChIInChI=1S/C23H24FN3O4/c1-14-5-7-18-19(11-14)23(29)26(22(18)28)17-6-8-20(21(13-17)27(30)31)25-10-9-15-3-2-4-16(24)12-15/h2-4,6,8,12-14,18-19,25H,5,7,9-11H2,1H3/t14-,18+,19-/m1/s1
InChIKeyAPFYGMHZPHGWLZ-MDASCCDHSA-N
XLogP4.31
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5R,7aR)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424634
2-[4-[2-(cyclohexen-1-yl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15995030
2-[4-[2-(3-methoxyphenyl)ethylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 15996967
(3aR,5R,7aR)-5-methyl-2-[4-(3-methylanilino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98612819
(3aS,5R,7aS)-2-[4-[(1-benzylpiperidin-4-yl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 129424618
(3aR,7aR)-2-[4-[2-(4-chlorophenyl)ethylamino]-3-nitrophenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 92539963
(1R,2S,6S,7R)-4-[3-nitro-4-(2-phenylethylamino)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98365217
(3aR,7aR)-2-[4-[(4-fluorophenyl)methylamino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98365105
2-[4-[benzyl(2-phenylethyl)amino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 46374463
(3aR,5S,7aR)-5-methyl-2-[4-[(3-methyl-1,2-oxazol-5-yl)amino]-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 100893616
(3aS,7aS)-2-[4-(3,3-diphenylpropylamino)-3-nitrophenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 92697377
(3S)-3-methyl-1-[3-nitro-4-(3-phenylpropylamino)phenyl]pyrrolidine-2,5-dione
CID 98332198

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 98365254) is (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@@H]2C(=O)N(c3ccc(NCCc4cccc(F)c4)c([N+](=O)[O-])c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is APFYGMHZPHGWLZ-MDASCCDHSA-N. The full InChI is InChI=1S/C23H24FN3O4/c1-14-5-7-18-19(11-14)23(29)26(22(18)28)17-6-8-20(21(13-17)27(30)31)25-10-9-15-3-2-4-16(24)12-15/h2-4,6,8,12-14,18-19,25H,5,7,9-11H2,1H3/t14-,18+,19-/m1/s1.
What are the key properties of (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 425.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-2-[4-[2-(3-fluorophenyl)ethylamino]-3-nitrophenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 98365254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).