(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C29H28FNO2 — CID 16746490

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIInChI=1S/C29H28FNO2/c1-19-7-6-10-25-27(19)29(32)31(18-20-8-4-3-5-9-20)28(25)24-16-13-22(17-26(24)30)21-11-14-23(33-2)15-12-21/h3-6,8-17,19,25,27-28H,7,18H2,1-2H3/t19-,25+,27+,28+/m1/s1
InChIKeyIYQXWEQTZIWLBE-UAWBZUDJSA-N
MW441.55 g/mol
LogP6.41
Rot. Bonds5

About (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746490) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746490
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCOc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1
InChIInChI=1S/C29H28FNO2/c1-19-7-6-10-25-27(19)29(32)31(18-20-8-4-3-5-9-20)28(25)24-16-13-22(17-26(24)30)21-11-14-23(33-2)15-12-21/h3-6,8-17,19,25,27-28H,7,18H2,1-2H3/t19-,25+,27+,28+/m1/s1
InChIKeyIYQXWEQTZIWLBE-UAWBZUDJSA-N
XLogP6.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746490) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is COc1ccc(-c2ccc([C@H]3[C@H]4C=CC[C@@H](C)[C@@H]4C(=O)N3Cc3ccccc3)c(F)c2)cc1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is IYQXWEQTZIWLBE-UAWBZUDJSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-19-7-6-10-25-27(19)29(32)31(18-20-8-4-3-5-9-20)28(25)24-16-13-22(17-26(24)30)21-11-14-23(33-2)15-12-21/h3-6,8-17,19,25,27-28H,7,18H2,1-2H3/t19-,25+,27+,28+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 441.55 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-(4-methoxyphenyl)phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).