(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

C26H24BrNO — CID 16746405

IUPAC(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1Br
InChIInChI=1S/C26H24BrNO/c1-17-8-7-13-21-23(17)26(29)28(16-18-9-3-2-4-10-18)25(21)22-15-14-19-11-5-6-12-20(19)24(22)27/h2-7,9-15,17,21,23,25H,8,16H2,1H3/t17-,21+,23+,25-/m1/s1
InChIKeyGQOBBRUOMREMLT-PFFAGKLISA-N
MW446.39 g/mol
LogP6.51
Rot. Bonds3

About (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one

(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 16746405) has the molecular formula C26H24BrNO and a molecular weight of 446.39 g/mol. Its IUPAC name is (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID16746405
Molecular FormulaC26H24BrNO
Molecular Weight446.39 g/mol
Exact Mass445.10
IUPAC Name(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
SMILESC[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1Br
InChIInChI=1S/C26H24BrNO/c1-17-8-7-13-21-23(17)26(29)28(16-18-9-3-2-4-10-18)25(21)22-15-14-19-11-5-6-12-20(19)24(22)27/h2-7,9-15,17,21,23,25H,8,16H2,1H3/t17-,21+,23+,25-/m1/s1
InChIKeyGQOBBRUOMREMLT-PFFAGKLISA-N
XLogP6.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.39
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one (CID 16746405) is (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is C[C@@H]1CC=C[C@H]2[C@H]1C(=O)N(Cc1ccccc1)[C@H]2c1ccc2ccccc2c1Br.
What is the InChIKey of (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is GQOBBRUOMREMLT-PFFAGKLISA-N. The full InChI is InChI=1S/C26H24BrNO/c1-17-8-7-13-21-23(17)26(29)28(16-18-9-3-2-4-10-18)25(21)22-15-14-19-11-5-6-12-20(19)24(22)27/h2-7,9-15,17,21,23,25H,8,16H2,1H3/t17-,21+,23+,25-/m1/s1.
What are the key properties of (3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one?
(3R,3aS,7R,7aS)-2-benzyl-3-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 446.39 g/mol, XLogP of 6.51, 3 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-(1-bromonaphthalen-2-yl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 16746405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).