(4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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

C23H21FN6O5 — CID 118672294

IUPAC(4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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(-c5ccnc(N)c5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H21FN6O5/c1-9-8-30-17-12(7-23(19(30)10(2)34-9)20(31)27-22(33)28-21(23)32)5-13-16(29-35-18(13)15(17)24)11-3-4-26-14(25)6-11/h3-6,9-10,19H,7-8H2,1-2H3,(H2,25,26)(H2,27,28,31,32,33)/t9-,10+,19-/m1/s1
InChIKeyXSNNZDDMGIPECP-KFTBIWSRSA-N
MW480.46 g/mol
LogP1.50
Rot. Bonds1

About (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 118672294) has the molecular formula C23H21FN6O5 and a molecular weight of 480.46 g/mol. Its IUPAC name is (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 CID118672294
Molecular FormulaC23H21FN6O5
Molecular Weight480.46 g/mol
Exact Mass480.16
IUPAC Name(4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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(-c5ccnc(N)c5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C23H21FN6O5/c1-9-8-30-17-12(7-23(19(30)10(2)34-9)20(31)27-22(33)28-21(23)32)5-13-16(29-35-18(13)15(17)24)11-3-4-26-14(25)6-11/h3-6,9-10,19H,7-8H2,1-2H3,(H2,25,26)(H2,27,28,31,32,33)/t9-,10+,19-/m1/s1
InChIKeyXSNNZDDMGIPECP-KFTBIWSRSA-N
XLogP1.50
TPSA152.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 118672294) is (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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(-c5ccnc(N)c5)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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 XSNNZDDMGIPECP-KFTBIWSRSA-N. The full InChI is InChI=1S/C23H21FN6O5/c1-9-8-30-17-12(7-23(19(30)10(2)34-9)20(31)27-22(33)28-21(23)32)5-13-16(29-35-18(13)15(17)24)11-3-4-26-14(25)6-11/h3-6,9-10,19H,7-8H2,1-2H3,(H2,25,26)(H2,27,28,31,32,33)/t9-,10+,19-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 480.46 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,6'S,7'S)-13'-(2-amino-4-pyridinyl)-17'-fluoro-4',6'-dimethylspiro[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 118672294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).