2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione

C20H22BrNO2 — CID 98613652

IUPAC2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H22BrNO2/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)5-6-22-17(23)15-3-1-2-4-16(15)18(22)24/h1-4,13-14H,5-12H2/t13-,14-,19?,20?/m0/s1
InChIKeyPWFGNOOUZSWGGV-NILVNCKXSA-N
MW388.31 g/mol
LogP4.41
Rot. Bonds3

About 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione

2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione (PubChem CID 98613652) has the molecular formula C20H22BrNO2 and a molecular weight of 388.31 g/mol. Its IUPAC name is 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
PubChem CID98613652
Molecular FormulaC20H22BrNO2
Molecular Weight388.31 g/mol
Exact Mass387.08
IUPAC Name2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2
InChIInChI=1S/C20H22BrNO2/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)5-6-22-17(23)15-3-1-2-4-16(15)18(22)24/h1-4,13-14H,5-12H2/t13-,14-,19?,20?/m0/s1
InChIKeyPWFGNOOUZSWGGV-NILVNCKXSA-N
XLogP4.41
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.31
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(5S,7S)-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1-adamantyl] acetate
CID 98052185
2-[[(5R,7R)-3-bromo-1-adamantyl]methyl]-5-nitroisoindole-1,3-dione
CID 98141031
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(1-adamantyl)acetate
CID 4042617
(1,3-dioxoisoindol-2-yl)methyl (5R,7R)-3-chloroadamantane-1-carboxylate
CID 98293223
3-(3-bromo-1-adamantyl)propanoic acid
CID 2802822
1-[2-(1-adamantyl)ethyl]pyrrole-2,5-dione
CID 139909086
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
N-(1-adamantyl)-7-(1,3-dioxoisoindol-2-yl)heptanamide
CID 3848841
2-(1,3-dioxoisoindol-2-yl)ethyl 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7755481
N-[1-(1-adamantyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 4810854
N'-[2-(3-bromo-1-adamantyl)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 75669398
2-(3-bromo-1-adamantyl)-N-(3-methyl-1,3-benzothiazol-2-ylidene)acetamide
CID 4013537

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione (CID 98613652) is 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCC12C[C@@H]3C[C@H](CC(Br)(C3)C1)C2.
What is the InChIKey of 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione?
The InChIKey is PWFGNOOUZSWGGV-NILVNCKXSA-N. The full InChI is InChI=1S/C20H22BrNO2/c21-20-10-13-7-14(11-20)9-19(8-13,12-20)5-6-22-17(23)15-3-1-2-4-16(15)18(22)24/h1-4,13-14H,5-12H2/t13-,14-,19?,20?/m0/s1.
What are the key properties of 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione?
2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione has a molecular weight of 388.31 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5S,7S)-3-bromo-1-adamantyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 98613652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).