(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one

C23H22BrNO — CID 101094964

IUPAC(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)(c1ccccc1)N1C(=O)[C@H]2C=C(Br)C=C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H22BrNO/c1-23(2,17-11-7-4-8-12-17)25-21(16-9-5-3-6-10-16)19-14-13-18(24)15-20(19)22(25)26/h3-15,19-21H,1-2H3/t19-,20+,21+/m1/s1
InChIKeyQMWIKYXFQIPHJX-HKBOAZHASA-N
MW408.34 g/mol
LogP5.59
Rot. Bonds3

About (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one

(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one (PubChem CID 101094964) has the molecular formula C23H22BrNO and a molecular weight of 408.34 g/mol. Its IUPAC name is (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
PubChem CID101094964
Molecular FormulaC23H22BrNO
Molecular Weight408.34 g/mol
Exact Mass407.09
IUPAC Name(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one
SMILESCC(C)(c1ccccc1)N1C(=O)[C@H]2C=C(Br)C=C[C@H]2[C@@H]1c1ccccc1
InChIInChI=1S/C23H22BrNO/c1-23(2,17-11-7-4-8-12-17)25-21(16-9-5-3-6-10-16)19-14-13-18(24)15-20(19)22(25)26/h3-15,19-21H,1-2H3/t19-,20+,21+/m1/s1
InChIKeyQMWIKYXFQIPHJX-HKBOAZHASA-N
XLogP5.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.34
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The IUPAC name of (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one (CID 101094964) is (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one.
What is the SMILES notation for (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The canonical SMILES for (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one is CC(C)(c1ccccc1)N1C(=O)[C@H]2C=C(Br)C=C[C@H]2[C@@H]1c1ccccc1.
What is the InChIKey of (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
The InChIKey is QMWIKYXFQIPHJX-HKBOAZHASA-N. The full InChI is InChI=1S/C23H22BrNO/c1-23(2,17-11-7-4-8-12-17)25-21(16-9-5-3-6-10-16)19-14-13-18(24)15-20(19)22(25)26/h3-15,19-21H,1-2H3/t19-,20+,21+/m1/s1.
What are the key properties of (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one?
(3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one has a molecular weight of 408.34 g/mol, XLogP of 5.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,7aR)-6-bromo-3-phenyl-2-(2-phenylpropan-2-yl)-3a,7a-dihydro-3H-isoindol-1-one is sourced from PubChem (CID 101094964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).