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

C30H36FNO — CID 16746333

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1
InChIInChI=1S/C30H36FNO/c1-3-4-5-6-7-9-14-23-18-19-25(27(31)20-23)29-26-17-12-13-22(2)28(26)30(33)32(29)21-24-15-10-8-11-16-24/h8-12,14-20,22,26,28-29H,3-7,13,21H2,1-2H3/b14-9+/t22-,26+,28+,29+/m1/s1
InChIKeyCHNHQVSLPQQBAJ-JDTMCNAFSA-N
MW445.62 g/mol
LogP7.72
Rot. Bonds9

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

(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746333) has the molecular formula C30H36FNO and a molecular weight of 445.62 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]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-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746333
Molecular FormulaC30H36FNO
Molecular Weight445.62 g/mol
Exact Mass445.28
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1
InChIInChI=1S/C30H36FNO/c1-3-4-5-6-7-9-14-23-18-19-25(27(31)20-23)29-26-17-12-13-22(2)28(26)30(33)32(29)21-24-15-10-8-11-16-24/h8-12,14-20,22,26,28-29H,3-7,13,21H2,1-2H3/b14-9+/t22-,26+,28+,29+/m1/s1
InChIKeyCHNHQVSLPQQBAJ-JDTMCNAFSA-N
XLogP7.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.62
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(E)-oct-1-enyl]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-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746333) is (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]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-[(E)-oct-1-enyl]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-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is CCCCCC/C=C/c1ccc([C@H]2[C@H]3C=CC[C@@H](C)[C@@H]3C(=O)N2Cc2ccccc2)c(F)c1.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is CHNHQVSLPQQBAJ-JDTMCNAFSA-N. The full InChI is InChI=1S/C30H36FNO/c1-3-4-5-6-7-9-14-23-18-19-25(27(31)20-23)29-26-17-12-13-22(2)28(26)30(33)32(29)21-24-15-10-8-11-16-24/h8-12,14-20,22,26,28-29H,3-7,13,21H2,1-2H3/b14-9+/t22-,26+,28+,29+/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 445.62 g/mol, XLogP of 7.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7R,7aS)-2-benzyl-3-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).