(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione

C21H19FN8O4 — CID 155537536

IUPAC(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(-n5cncn5)ncnc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H19FN8O4/c1-9-5-29-15-11(3-12-14(13(15)22)24-7-25-17(12)30-8-23-6-26-30)4-21(16(29)10(2)34-9)18(31)27-20(33)28-19(21)32/h3,6-10,16H,4-5H2,1-2H3,(H2,27,28,31,32,33)/t9-,10+,16-/m1/s1
InChIKeyPLYLRZHTXIZJAO-KCWFYHRYSA-N
MW466.43 g/mol
LogP0.24
Rot. Bonds1

About (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione

(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione (PubChem CID 155537536) has the molecular formula C21H19FN8O4 and a molecular weight of 466.43 g/mol. Its IUPAC name is (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione
PubChem CID155537536
Molecular FormulaC21H19FN8O4
Molecular Weight466.43 g/mol
Exact Mass466.15
IUPAC Name(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(-n5cncn5)ncnc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C21H19FN8O4/c1-9-5-29-15-11(3-12-14(13(15)22)24-7-25-17(12)30-8-23-6-26-30)4-21(16(29)10(2)34-9)18(31)27-20(33)28-19(21)32/h3,6-10,16H,4-5H2,1-2H3,(H2,27,28,31,32,33)/t9-,10+,16-/m1/s1
InChIKeyPLYLRZHTXIZJAO-KCWFYHRYSA-N
XLogP0.24
TPSA144.23 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.43
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione (CID 155537536) is (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(-n5cncn5)ncnc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione?
The InChIKey is PLYLRZHTXIZJAO-KCWFYHRYSA-N. The full InChI is InChI=1S/C21H19FN8O4/c1-9-5-29-15-11(3-12-14(13(15)22)24-7-25-17(12)30-8-23-6-26-30)4-21(16(29)10(2)34-9)18(31)27-20(33)28-19(21)32/h3,6-10,16H,4-5H2,1-2H3,(H2,27,28,31,32,33)/t9-,10+,16-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione?
(4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione has a molecular weight of 466.43 g/mol, XLogP of 0.24, 1 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-18'-fluoro-4',6'-dimethyl-13'-(1,2,4-triazol-1-yl)spiro[1,3-diazinane-5,8'-5-oxa-2,14,16-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),10,12(17),13,15-pentaene]-2,4,6-trione is sourced from PubChem (CID 155537536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).