(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione

C15H14BrFN2O4 — CID 66831670

IUPAC(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@@]2(C1=O)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C15H14BrFN2O4/c1-19-13(20)15(18-14(19)21)7-5-8(16)9(17)6-11(7)23-10-3-2-4-22-12(10)15/h5-6,10,12H,2-4H2,1H3,(H,18,21)/t10-,12-,15-/m0/s1
InChIKeyXRPKHKPHZWIGJF-WBIUFABUSA-N
MW385.19 g/mol
LogP1.91
Rot. Bonds

About (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione

(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (PubChem CID 66831670) has the molecular formula C15H14BrFN2O4 and a molecular weight of 385.19 g/mol. Its IUPAC name is (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
PubChem CID66831670
Molecular FormulaC15H14BrFN2O4
Molecular Weight385.19 g/mol
Exact Mass384.01
IUPAC Name(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESCN1C(=O)N[C@@]2(C1=O)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C15H14BrFN2O4/c1-19-13(20)15(18-14(19)21)7-5-8(16)9(17)6-11(7)23-10-3-2-4-22-12(10)15/h5-6,10,12H,2-4H2,1H3,(H,18,21)/t10-,12-,15-/m0/s1
InChIKeyXRPKHKPHZWIGJF-WBIUFABUSA-N
XLogP1.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.19
LogP ≤ 51.91
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 (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (CID 66831670) is (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is CN1C(=O)N[C@@]2(C1=O)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12.
What is the InChIKey of (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The InChIKey is XRPKHKPHZWIGJF-WBIUFABUSA-N. The full InChI is InChI=1S/C15H14BrFN2O4/c1-19-13(20)15(18-14(19)21)7-5-8(16)9(17)6-11(7)23-10-3-2-4-22-12(10)15/h5-6,10,12H,2-4H2,1H3,(H,18,21)/t10-,12-,15-/m0/s1.
What are the key properties of (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
(4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione has a molecular weight of 385.19 g/mol, XLogP of 1.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aR)-8-bromo-7-fluoro-3'-methylspiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 66831670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).