(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

C24H29FN2O4 — CID 126549678

IUPAC(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2F)[C@]1(O)CC[C@@]1(C3)NC(=O)CC1=O
InChIInChI=1S/C24H29FN2O4/c1-31-15-4-5-16-17(10-15)22-8-9-27(12-14-2-3-14)21(20(16)25)24(22,30)7-6-23(13-22)18(28)11-19(29)26-23/h4-5,10,14,20-21,30H,2-3,6-9,11-13H2,1H3,(H,26,29)/t20-,21-,22-,23+,24-/m1/s1
InChIKeyVLPXWZBZLOXSDH-ZSXJVMONSA-N
MW428.50 g/mol
LogP2.18
Rot. Bonds3

About (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione

(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (PubChem CID 126549678) has the molecular formula C24H29FN2O4 and a molecular weight of 428.50 g/mol. Its IUPAC name is (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.

Molecular Properties

Compound Name(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
PubChem CID126549678
Molecular FormulaC24H29FN2O4
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
SMILESCOc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2F)[C@]1(O)CC[C@@]1(C3)NC(=O)CC1=O
InChIInChI=1S/C24H29FN2O4/c1-31-15-4-5-16-17(10-15)22-8-9-27(12-14-2-3-14)21(20(16)25)24(22,30)7-6-23(13-22)18(28)11-19(29)26-23/h4-5,10,14,20-21,30H,2-3,6-9,11-13H2,1H3,(H,26,29)/t20-,21-,22-,23+,24-/m1/s1
InChIKeyVLPXWZBZLOXSDH-ZSXJVMONSA-N
XLogP2.18
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione with MolForge

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Related Compounds

(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'-pyrrolidine]-2',4'-dione
CID 90246378
(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
CID 134590729
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-2'-methylidenespiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-imidazolidine]-4'-one
CID 126490813
(1R,8R,9R,10S,13S)-4,8,10-trihydroxy-17-methylspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 126549685
(1R,8R,9R,10S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
CID 126497336
(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
CID 126482156
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
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1'-ethyl-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 118249483
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-1',3'-diethyl-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 90236051
(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
1,3'-diethyl-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 123535248

Frequently Asked Questions

What is the IUPAC name of (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The IUPAC name of (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione (CID 126549678) is (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione.
What is the SMILES notation for (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The canonical SMILES for (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is COc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H]([C@@H]2F)[C@]1(O)CC[C@@]1(C3)NC(=O)CC1=O.
What is the InChIKey of (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
The InChIKey is VLPXWZBZLOXSDH-ZSXJVMONSA-N. The full InChI is InChI=1S/C24H29FN2O4/c1-31-15-4-5-16-17(10-15)22-8-9-27(12-14-2-3-14)21(20(16)25)24(22,30)7-6-23(13-22)18(28)11-19(29)26-23/h4-5,10,14,20-21,30H,2-3,6-9,11-13H2,1H3,(H,26,29)/t20-,21-,22-,23+,24-/m1/s1.
What are the key properties of (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione?
(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione has a molecular weight of 428.50 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione is sourced from PubChem (CID 126549678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).