(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 45381875

IUPAC(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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(-c5scnc5C(=O)N5CCOCC5)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(21(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-16(31-40-19(14)15(18)27)20-17(28-10-41-20)22(34)32-3-5-38-6-4-32/h7,10-12,21H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,21-/m1/s1
InChIKeyUBYVXAQGSOOJER-SMDDFHAHSA-N
MW584.59 g/mol
LogP1.45
Rot. Bonds2

About (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 45381875) has the molecular formula C26H25FN6O7S and a molecular weight of 584.59 g/mol. Its IUPAC name is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 CID45381875
Molecular FormulaC26H25FN6O7S
Molecular Weight584.59 g/mol
Exact Mass584.15
IUPAC Name(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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(-c5scnc5C(=O)N5CCOCC5)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(21(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-16(31-40-19(14)15(18)27)20-17(28-10-41-20)22(34)32-3-5-38-6-4-32/h7,10-12,21H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,21-/m1/s1
InChIKeyUBYVXAQGSOOJER-SMDDFHAHSA-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 45381875) is (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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(-c5scnc5C(=O)N5CCOCC5)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'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 UBYVXAQGSOOJER-SMDDFHAHSA-N. The full InChI is InChI=1S/C26H25FN6O7S/c1-11-9-33-18-13(8-26(21(33)12(2)39-11)23(35)29-25(37)30-24(26)36)7-14-16(31-40-19(14)15(18)27)20-17(28-10-41-20)22(34)32-3-5-38-6-4-32/h7,10-12,21H,3-6,8-9H2,1-2H3,(H2,29,30,35,36,37)/t11-,12+,21-/m1/s1.
What are the key properties of (4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-13'-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-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 45381875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).