(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

C21H22F3N3O4 — CID 126490388

IUPAC(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
SMILESCOc1ccc2c(c1)[C@]13CC24CN(CC(F)(F)F)[C@H]4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C21H22F3N3O4/c1-31-11-2-3-12-13(6-11)18-7-17(12)9-27(10-21(22,23)24)14(17)20(18,30)5-4-19(8-18)15(28)25-16(29)26-19/h2-3,6,14,30H,4-5,7-10H2,1H3,(H2,25,26,28,29)/t14-,17?,18-,19+,20-/m1/s1
InChIKeyMPQRASMBJKMEPC-VGBGELSPSA-N
MW437.42 g/mol
LogP1.33
Rot. Bonds2

About (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

(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 (PubChem CID 126490388) has the molecular formula C21H22F3N3O4 and a molecular weight of 437.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126490388
Molecular FormulaC21H22F3N3O4
Molecular Weight437.42 g/mol
Exact Mass437.16
IUPAC Name(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
SMILESCOc1ccc2c(c1)[C@]13CC24CN(CC(F)(F)F)[C@H]4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C21H22F3N3O4/c1-31-11-2-3-12-13(6-11)18-7-17(12)9-27(10-21(22,23)24)14(17)20(18,30)5-4-19(8-18)15(28)25-16(29)26-19/h2-3,6,14,30H,4-5,7-10H2,1H3,(H2,25,26,28,29)/t14-,17?,18-,19+,20-/m1/s1
InChIKeyMPQRASMBJKMEPC-VGBGELSPSA-N
XLogP1.33
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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,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
(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
(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
(1R,4aR,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(3-methylbut-2-enyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490590
2-benzyl-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methylspiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123968766
8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 123154170
(1R,6S,8aS)-8a-hydroxy-4a-(5-methoxy-2-methylphenyl)-1-methyl-2-(oxan-4-ylmethyl)spiro[1,3,4,5,7,8-hexahydroisoquinoline-6,5'-imidazolidine]-2',4'-dione
CID 126490795
(3aR,5S,7bR)-7a-hydroxy-3a-(5-methoxy-2-methylphenyl)-1-(2-phenylethyl)spiro[2a,3,4,6,7,7b-hexahydro-2H-indeno[1,2-b]azete-5,5'-imidazolidine]-2',4'-dione
CID 126490601
(1R,9R,10S,13S)-17-benzyl-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;(1R,9R,10S,13S)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione;methane
CID 157478067
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc2c(c1)[C@]13CC24CN(CC(F)(F)F)[C@H]4[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O.
What is the InChIKey of (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?
The InChIKey is MPQRASMBJKMEPC-VGBGELSPSA-N. The full InChI is InChI=1S/C21H22F3N3O4/c1-31-11-2-3-12-13(6-11)18-7-17(12)9-27(10-21(22,23)24)14(17)20(18,30)5-4-19(8-18)15(28)25-16(29)26-19/h2-3,6,14,30H,4-5,7-10H2,1H3,(H2,25,26,28,29)/t14-,17?,18-,19+,20-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 437.42 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126490388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).