(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

C28H25Cl2F2NO2 — CID 58952248

IUPAC(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCOc1ccc([C@@H]2CC[C@@]3(Cc4ccc(F)c(F)c4)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H25Cl2F2NO2/c1-35-19-7-8-20(23(30)13-19)21-10-11-28(14-16-2-9-24(31)25(32)12-16)22(15-33-27(28)34)26(21)17-3-5-18(29)6-4-17/h2-9,12-13,21-22,26H,10-11,14-15H2,1H3,(H,33,34)/t21-,22-,26-,28-/m0/s1
InChIKeyCZJMMWNHIOEKFL-FHDYXXQDSA-N
MW516.42 g/mol
LogP6.92
Rot. Bonds5

About (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one

(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (PubChem CID 58952248) has the molecular formula C28H25Cl2F2NO2 and a molecular weight of 516.42 g/mol. Its IUPAC name is (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
PubChem CID58952248
Molecular FormulaC28H25Cl2F2NO2
Molecular Weight516.42 g/mol
Exact Mass515.12
IUPAC Name(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one
SMILESCOc1ccc([C@@H]2CC[C@@]3(Cc4ccc(F)c(F)c4)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1
InChIInChI=1S/C28H25Cl2F2NO2/c1-35-19-7-8-20(23(30)13-19)21-10-11-28(14-16-2-9-24(31)25(32)12-16)22(15-33-27(28)34)26(21)17-3-5-18(29)6-4-17/h2-9,12-13,21-22,26H,10-11,14-15H2,1H3,(H,33,34)/t21-,22-,26-,28-/m0/s1
InChIKeyCZJMMWNHIOEKFL-FHDYXXQDSA-N
XLogP6.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.42
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The IUPAC name of (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one (CID 58952248) is (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one.
What is the SMILES notation for (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The canonical SMILES for (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is COc1ccc([C@@H]2CC[C@@]3(Cc4ccc(F)c(F)c4)C(=O)NC[C@H]3[C@H]2c2ccc(Cl)cc2)c(Cl)c1.
What is the InChIKey of (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
The InChIKey is CZJMMWNHIOEKFL-FHDYXXQDSA-N. The full InChI is InChI=1S/C28H25Cl2F2NO2/c1-35-19-7-8-20(23(30)13-19)21-10-11-28(14-16-2-9-24(31)25(32)12-16)22(15-33-27(28)34)26(21)17-3-5-18(29)6-4-17/h2-9,12-13,21-22,26H,10-11,14-15H2,1H3,(H,33,34)/t21-,22-,26-,28-/m0/s1.
What are the key properties of (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one?
(3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one has a molecular weight of 516.42 g/mol, XLogP of 6.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,7aS)-5-(2-chloro-4-methoxyphenyl)-4-(4-chlorophenyl)-7a-[(3,4-difluorophenyl)methyl]-3,3a,4,5,6,7-hexahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).