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

C14H12BrFN2O4 — CID 66831823

IUPAC(4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@]2(N1)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C14H12BrFN2O4/c15-7-4-6-10(5-8(7)16)22-9-2-1-3-21-11(9)14(6)12(19)17-13(20)18-14/h4-5,9,11H,1-3H2,(H2,17,18,19,20)/t9-,11-,14-/m0/s1
InChIKeyXCSXQOCKZNAJGI-CHIMOYNISA-N
MW371.16 g/mol
LogP1.56
Rot. Bonds

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

(4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (PubChem CID 66831823) has the molecular formula C14H12BrFN2O4 and a molecular weight of 371.16 g/mol. Its IUPAC name is (4aS,10S,10aR)-8-bromo-7-fluorospiro[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-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
PubChem CID66831823
Molecular FormulaC14H12BrFN2O4
Molecular Weight371.16 g/mol
Exact Mass370.00
IUPAC Name(4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@]2(N1)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12
InChIInChI=1S/C14H12BrFN2O4/c15-7-4-6-10(5-8(7)16)22-9-2-1-3-21-11(9)14(6)12(19)17-13(20)18-14/h4-5,9,11H,1-3H2,(H2,17,18,19,20)/t9-,11-,14-/m0/s1
InChIKeyXCSXQOCKZNAJGI-CHIMOYNISA-N
XLogP1.56
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.16
LogP ≤ 51.56
H-Bond Donors ≤ 52
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-fluorospiro[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-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione (CID 66831823) is (4aS,10S,10aR)-8-bromo-7-fluorospiro[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-fluorospiro[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-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is O=C1NC(=O)[C@]2(N1)c1cc(Br)c(F)cc1O[C@H]1CCCO[C@@H]12.
What is the InChIKey of (4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
The InChIKey is XCSXQOCKZNAJGI-CHIMOYNISA-N. The full InChI is InChI=1S/C14H12BrFN2O4/c15-7-4-6-10(5-8(7)16)22-9-2-1-3-21-11(9)14(6)12(19)17-13(20)18-14/h4-5,9,11H,1-3H2,(H2,17,18,19,20)/t9-,11-,14-/m0/s1.
What are the key properties of (4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione?
(4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione has a molecular weight of 371.16 g/mol, XLogP of 1.56, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10S,10aR)-8-bromo-7-fluorospiro[3,4,4a,10a-tetrahydro-2H-pyrano[3,2-b]chromene-10,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 66831823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).