2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

C24H23FN6O6S — CID 67434570

IUPAC2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN2c3c(cc4c(-c5ncc(C(=O)N(C)C)s5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23FN6O6S/c1-9-8-31-16-11(6-24(18(31)10(2)36-9)21(33)27-23(35)28-22(24)34)5-12-15(29-37-17(12)14(16)25)19-26-7-13(38-19)20(32)30(3)4/h5,7,9-10,18H,6,8H2,1-4H3,(H2,27,28,33,34,35)/t9-,10+,18-/m1/s1
InChIKeyQSLVGLBUCVAKRZ-AUSHCKSDSA-N
MW542.55 g/mol
LogP1.68
Rot. Bonds2

About 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 67434570) has the molecular formula C24H23FN6O6S and a molecular weight of 542.55 g/mol. Its IUPAC name is 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID67434570
Molecular FormulaC24H23FN6O6S
Molecular Weight542.55 g/mol
Exact Mass542.14
IUPAC Name2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN2c3c(cc4c(-c5ncc(C(=O)N(C)C)s5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
InChIInChI=1S/C24H23FN6O6S/c1-9-8-31-16-11(6-24(18(31)10(2)36-9)21(33)27-23(35)28-22(24)34)5-12-15(29-37-17(12)14(16)25)19-26-7-13(38-19)20(32)30(3)4/h5,7,9-10,18H,6,8H2,1-4H3,(H2,27,28,33,34,35)/t9-,10+,18-/m1/s1
InChIKeyQSLVGLBUCVAKRZ-AUSHCKSDSA-N
XLogP1.68
TPSA146.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (CID 67434570) is 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is C[C@@H]1CN2c3c(cc4c(-c5ncc(C(=O)N(C)C)s5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1.
What is the InChIKey of 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is QSLVGLBUCVAKRZ-AUSHCKSDSA-N. The full InChI is InChI=1S/C24H23FN6O6S/c1-9-8-31-16-11(6-24(18(31)10(2)36-9)21(33)27-23(35)28-22(24)34)5-12-15(29-37-17(12)14(16)25)19-26-7-13(38-19)20(32)30(3)4/h5,7,9-10,18H,6,8H2,1-4H3,(H2,27,28,33,34,35)/t9-,10+,18-/m1/s1.
What are the key properties of 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 542.55 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4'R,6'S,7'S)-17'-fluoro-4',6'-dimethyl-2,4,6-trioxospiro[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]-13'-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 67434570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).