(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

C19H16F4N4O5 — CID 58457146

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C19H16F4N4O5/c1-6-5-27-11-8(3-9-12(10(11)20)32-26-13(9)19(21,22)23)4-18(14(27)7(2)31-6)15(28)24-17(30)25-16(18)29/h3,6-7,14H,4-5H2,1-2H3,(H2,24,25,28,29,30)/t6-,7+,14-/m1/s1
InChIKeyBIWANTQRBZHDNP-FHZAEYJHSA-N
MW456.35 g/mol
LogP1.88
Rot. Bonds

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione

(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (PubChem CID 58457146) has the molecular formula C19H16F4N4O5 and a molecular weight of 456.35 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.

Molecular Properties

Compound Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
PubChem CID58457146
Molecular FormulaC19H16F4N4O5
Molecular Weight456.35 g/mol
Exact Mass456.11
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
SMILESC[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C19H16F4N4O5/c1-6-5-27-11-8(3-9-12(10(11)20)32-26-13(9)19(21,22)23)4-18(14(27)7(2)31-6)15(28)24-17(30)25-16(18)29/h3,6-7,14H,4-5H2,1-2H3,(H2,24,25,28,29,30)/t6-,7+,14-/m1/s1
InChIKeyBIWANTQRBZHDNP-FHZAEYJHSA-N
XLogP1.88
TPSA113.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-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)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The IUPAC name of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione (CID 58457146) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione.
What is the SMILES notation for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The canonical SMILES for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is C[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)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)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
The InChIKey is BIWANTQRBZHDNP-FHZAEYJHSA-N. The full InChI is InChI=1S/C19H16F4N4O5/c1-6-5-27-11-8(3-9-12(10(11)20)32-26-13(9)19(21,22)23)4-18(14(27)7(2)31-6)15(28)24-17(30)25-16(18)29/h3,6-7,14H,4-5H2,1-2H3,(H2,24,25,28,29,30)/t6-,7+,14-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione?
(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione has a molecular weight of 456.35 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-(trifluoromethyl)spiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione is sourced from PubChem (CID 58457146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).