(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

C22H17BrN2O4 — CID 40789411

IUPAC(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C22H17BrN2O4/c1-22(16-8-4-6-13-5-2-3-7-15(13)16)20(26)25(21(27)24-22)11-14-9-18-19(10-17(14)23)29-12-28-18/h2-10H,11-12H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyOXNXCOIMAPTMJM-QFIPXVFZSA-N
MW453.29 g/mol
LogP4.30
Rot. Bonds3

About (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione

(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (PubChem CID 40789411) has the molecular formula C22H17BrN2O4 and a molecular weight of 453.29 g/mol. Its IUPAC name is (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
PubChem CID40789411
Molecular FormulaC22H17BrN2O4
Molecular Weight453.29 g/mol
Exact Mass452.04
IUPAC Name(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
SMILESC[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O
InChIInChI=1S/C22H17BrN2O4/c1-22(16-8-4-6-13-5-2-3-7-15(13)16)20(26)25(21(27)24-22)11-14-9-18-19(10-17(14)23)29-12-28-18/h2-10H,11-12H2,1H3,(H,24,27)/t22-/m0/s1
InChIKeyOXNXCOIMAPTMJM-QFIPXVFZSA-N
XLogP4.30
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The IUPAC name of (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione (CID 40789411) is (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione.
What is the SMILES notation for (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The canonical SMILES for (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is C[C@@]1(c2cccc3ccccc23)NC(=O)N(Cc2cc3c(cc2Br)OCO3)C1=O.
What is the InChIKey of (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
The InChIKey is OXNXCOIMAPTMJM-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H17BrN2O4/c1-22(16-8-4-6-13-5-2-3-7-15(13)16)20(26)25(21(27)24-22)11-14-9-18-19(10-17(14)23)29-12-28-18/h2-10H,11-12H2,1H3,(H,24,27)/t22-/m0/s1.
What are the key properties of (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione?
(5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione has a molecular weight of 453.29 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione is sourced from PubChem (CID 40789411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).