(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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

C26H25FN6O7S — CID 67431721

IUPAC(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C26H25FN6O7S/c1-11-9-33-18-13(8-26(20(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-17(31-40-19(14)16(18)27)21-28-15(10-41-21)22(34)32-3-5-38-6-4-32/h7,10-12,20H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,20-/m0/s1
InChIKeyAZMNGMAIFOBUOK-ZBUHCNDUSA-N
MW584.59 g/mol
LogP1.45
Rot. Bonds2

About (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 67431721) has the molecular formula C26H25FN6O7S and a molecular weight of 584.59 g/mol. Its IUPAC name is (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 CID67431721
Molecular FormulaC26H25FN6O7S
Molecular Weight584.59 g/mol
Exact Mass584.15
IUPAC Name(4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1
InChIInChI=1S/C26H25FN6O7S/c1-11-9-33-18-13(8-26(20(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-17(31-40-19(14)16(18)27)21-28-15(10-41-21)22(34)32-3-5-38-6-4-32/h7,10-12,20H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,20-/m0/s1
InChIKeyAZMNGMAIFOBUOK-ZBUHCNDUSA-N
XLogP1.45
TPSA156.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.59
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 67431721) is (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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(-c5nc(C(=O)N6CCOCC6)cs5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@@H]2[C@@H](C)O1.
What is the InChIKey of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 AZMNGMAIFOBUOK-ZBUHCNDUSA-N. The full InChI is InChI=1S/C26H25FN6O7S/c1-11-9-33-18-13(8-26(20(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-17(31-40-19(14)16(18)27)21-28-15(10-41-21)22(34)32-3-5-38-6-4-32/h7,10-12,20H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,20-/m0/s1.
What are the key properties of (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 584.59 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,6'R,7'R)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-2-yl]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 67431721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).