(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one

C14H16BrNO — CID 175810388

IUPAC(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one
SMILES[2H][C@H]1c2cc(Br)cc(C)c2C(=O)N1C(C)C1CC1
InChIInChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/i7D/t7-,9?/m0/s1
InChIKeyIZVLEMKLLJGZET-TVSFJYJUSA-N
MW295.20 g/mol
LogP3.51
Rot. Bonds2

About (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one

(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one (PubChem CID 175810388) has the molecular formula C14H16BrNO and a molecular weight of 295.20 g/mol. Its IUPAC name is (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one
PubChem CID175810388
Molecular FormulaC14H16BrNO
Molecular Weight295.20 g/mol
Exact Mass294.05
IUPAC Name(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one
SMILES[2H][C@H]1c2cc(Br)cc(C)c2C(=O)N1C(C)C1CC1
InChIInChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/i7D/t7-,9?/m0/s1
InChIKeyIZVLEMKLLJGZET-TVSFJYJUSA-N
XLogP3.51
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.20
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one?
The IUPAC name of (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one (CID 175810388) is (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one.
What is the SMILES notation for (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one?
The canonical SMILES for (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one is [2H][C@H]1c2cc(Br)cc(C)c2C(=O)N1C(C)C1CC1.
What is the InChIKey of (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one?
The InChIKey is IZVLEMKLLJGZET-TVSFJYJUSA-N. The full InChI is InChI=1S/C14H16BrNO/c1-8-5-12(15)6-11-7-16(14(17)13(8)11)9(2)10-3-4-10/h5-6,9-10H,3-4,7H2,1-2H3/i7D/t7-,9?/m0/s1.
What are the key properties of (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one?
(3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one has a molecular weight of 295.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-bromo-2-(1-cyclopropylethyl)-3-deuterio-7-methyl-3H-isoindol-1-one is sourced from PubChem (CID 175810388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).