(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione

C21H24F3N3O4 — CID 90228060

IUPAC(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C21H24F3N3O4/c1-31-13-3-2-12-8-15-20(30)5-4-19(16(28)25-17(29)26-19)10-18(20,14(12)9-13)6-7-27(15)11-21(22,23)24/h2-3,9,15,30H,4-8,10-11H2,1H3,(H2,25,26,28,29)/t15-,18-,19+,20-/m1/s1
InChIKeyNFKSVRMUWKWJTH-GEALJGNFSA-N
MW439.43 g/mol
LogP1.62
Rot. Bonds2

About (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[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-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (PubChem CID 90228060) has the molecular formula C21H24F3N3O4 and a molecular weight of 439.43 g/mol. Its IUPAC name is (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
PubChem CID90228060
Molecular FormulaC21H24F3N3O4
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O
InChIInChI=1S/C21H24F3N3O4/c1-31-13-3-2-12-8-15-20(30)5-4-19(16(28)25-17(29)26-19)10-18(20,14(12)9-13)6-7-27(15)11-21(22,23)24/h2-3,9,15,30H,4-8,10-11H2,1H3,(H2,25,26,28,29)/t15-,18-,19+,20-/m1/s1
InChIKeyNFKSVRMUWKWJTH-GEALJGNFSA-N
XLogP1.62
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.43
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione with MolForge

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Related Compounds

(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxy-1'-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228159
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228326
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228419
(1R,9R,10S,13S)-4,10-dihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228136
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-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
CID 90228344
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,4'-imidazolidine]-2'-one
CID 90228345
(1S,9R,10R,13S)-17-(cyclopropylmethyl)-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228346
(1R,9S,10S,13S)-17-(cyclopropylmethyl)-4,10-dihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4',8-trione
CID 91810846
(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-4,8,10-trihydroxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 118201341
(6R,6aS,7aS,10aS,11aR)-14-(cyclopropylmethyl)-6a-hydroxy-2-methoxy-5,6,6a,7,7a,8,10a,11-octahydro-6,11a-(epiminoethano)-naphtho[2,1-f]indol-9(10H)-one
CID 121389037
(1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione
CID 90228065
(1R,9S,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4',8-trione
CID 118201339

Frequently Asked Questions

What is the IUPAC name of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The IUPAC name of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione (CID 90228060) is (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione.
What is the SMILES notation for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The canonical SMILES for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is COc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)CC[C@@]1(C3)NC(=O)NC1=O.
What is the InChIKey of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione?
The InChIKey is NFKSVRMUWKWJTH-GEALJGNFSA-N. The full InChI is InChI=1S/C21H24F3N3O4/c1-31-13-3-2-12-8-15-20(30)5-4-19(16(28)25-17(29)26-19)10-18(20,14(12)9-13)6-7-27(15)11-21(22,23)24/h2-3,9,15,30H,4-8,10-11H2,1H3,(H2,25,26,28,29)/t15-,18-,19+,20-/m1/s1.
What are the key properties of (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[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-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione has a molecular weight of 439.43 g/mol, XLogP of 1.62, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R,10S,13S)-10-hydroxy-4-methoxy-17-(2,2,2-trifluoroethyl)spiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-2',4'-dione is sourced from PubChem (CID 90228060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).