(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

C20H21F2N3O4 — CID 126490844

IUPAC(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@@H]4N(CC(F)F)C[C@]45C[C@@]3(C2)c2cc(O)ccc25)N1
InChIInChI=1S/C20H21F2N3O4/c21-13(22)6-25-9-17-7-18(12-5-10(26)1-2-11(12)17)8-19(15(27)23-16(28)24-19)3-4-20(18,29)14(17)25/h1-2,5,13-14,26,29H,3-4,6-9H2,(H2,23,24,27,28)/t14-,17+,18-,19+,20-/m1/s1
InChIKeyUXHYESFNTXOKHE-KATXQCMRSA-N
MW405.40 g/mol
LogP0.73
Rot. Bonds2

About (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione

(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (PubChem CID 126490844) has the molecular formula C20H21F2N3O4 and a molecular weight of 405.40 g/mol. Its IUPAC name is (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
PubChem CID126490844
Molecular FormulaC20H21F2N3O4
Molecular Weight405.40 g/mol
Exact Mass405.15
IUPAC Name(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
SMILESO=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@@H]4N(CC(F)F)C[C@]45C[C@@]3(C2)c2cc(O)ccc25)N1
InChIInChI=1S/C20H21F2N3O4/c21-13(22)6-25-9-17-7-18(12-5-10(26)1-2-11(12)17)8-19(15(27)23-16(28)24-19)3-4-20(18,29)14(17)25/h1-2,5,13-14,26,29H,3-4,6-9H2,(H2,23,24,27,28)/t14-,17+,18-,19+,20-/m1/s1
InChIKeyUXHYESFNTXOKHE-KATXQCMRSA-N
XLogP0.73
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.40
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(8S)-3-[3-(dimethylamino)propyl]-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 144970141
(4R,5S,8S,10R)-5-hydroxy-13-methoxy-3-(2,2,2-trifluoroethyl)spiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490388
(5S,8S,10R)-3-[3-(dimethylamino)propyl]-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 144970109
(4R,5S,8S,10R)-3-(cyclohexylmethyl)-5-hydroxy-13-methoxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione
CID 126490375
(1R,4aR,6S,8aS)-2-(2-fluoroethyl)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 90248535
2-[(4R,5S,8S,10R)-3-(cyclopropylmethyl)-5,13-dihydroxy-2',4'-dioxospiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-1'-yl]acetonitrile
CID 126490689
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-2-(3-methylbut-3-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490792
2-(2,2-difluoroethyl)-4'-ethyl-8a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-1H-imidazole]-2'-one
CID 123333418
(1R,10S,11R)-10,18-dihydroxy-5-oxo-12-(2,2,2-trifluoroethyl)-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3(8),6,15(20),16,18-pentaene-6-carboxamide
CID 126489858
(3aR,5S,7aS,7bR)-1-ethyl-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 90228125
7-hydroxyspiro[1,3-dihydroquinazoline-4,1'-cyclopropane]-2-one
CID 115018070
12-(2-fluoroethyl)-5,10,18-trihydroxy-4,12-diazahexacyclo[12.6.1.01,10.03,8.011,14.015,20]henicosa-3,7,15(20),16,18-pentaene-6-carboxamide
CID 123435157

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione (CID 126490844) is (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is O=C1NC(=O)[C@@]2(CC[C@@]3(O)[C@@H]4N(CC(F)F)C[C@]45C[C@@]3(C2)c2cc(O)ccc25)N1.
What is the InChIKey of (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
The InChIKey is UXHYESFNTXOKHE-KATXQCMRSA-N. The full InChI is InChI=1S/C20H21F2N3O4/c21-13(22)6-25-9-17-7-18(12-5-10(26)1-2-11(12)17)8-19(15(27)23-16(28)24-19)3-4-20(18,29)14(17)25/h1-2,5,13-14,26,29H,3-4,6-9H2,(H2,23,24,27,28)/t14-,17+,18-,19+,20-/m1/s1.
What are the key properties of (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione?
(1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione has a molecular weight of 405.40 g/mol, XLogP of 0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,8S,10R)-3-(2,2-difluoroethyl)-5,13-dihydroxyspiro[3-azapentacyclo[8.6.1.01,4.05,10.011,16]heptadeca-11(16),12,14-triene-8,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 126490844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).