N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide

C22H32FN3O7S — CID 165112084

IUPACN-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide
SMILESCOc1cc2nc(c1F)OCCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC2CC1
InChIInChI=1S/C22H32FN3O7S/c1-13-10-17(25-34(3,28)29)18-12-33-15-6-4-14(5-7-15)16-11-19(30-2)20(23)21(24-16)31-8-9-32-22(27)26(13)18/h11,13-15,17-18,25H,4-10,12H2,1-3H3/t13-,14?,15?,17+,18+/m1/s1
InChIKeyNYTUKZLRFOCKCQ-RAWHWACHSA-N
MW501.58 g/mol
LogP2.18
Rot. Bonds3

About N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide

N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide (PubChem CID 165112084) has the molecular formula C22H32FN3O7S and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide
PubChem CID165112084
Molecular FormulaC22H32FN3O7S
Molecular Weight501.58 g/mol
Exact Mass501.19
IUPAC NameN-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide
SMILESCOc1cc2nc(c1F)OCCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC2CC1
InChIInChI=1S/C22H32FN3O7S/c1-13-10-17(25-34(3,28)29)18-12-33-15-6-4-14(5-7-15)16-11-19(30-2)20(23)21(24-16)31-8-9-32-22(27)26(13)18/h11,13-15,17-18,25H,4-10,12H2,1-3H3/t13-,14?,15?,17+,18+/m1/s1
InChIKeyNYTUKZLRFOCKCQ-RAWHWACHSA-N
XLogP2.18
TPSA116.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.58
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

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Related Compounds

N-(3,5-difluoro-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
CID 163370199
N-(13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl)methanesulfonamide
CID 167080973
N-(3,13-dimethyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2,4,6(24)-trien-15-yl)methanesulfonamide
CID 167081030
N-(14-methyl-12-oxo-7,11,19-trioxa-13,25-diazatetracyclo[18.2.2.12,6.013,17]pentacosa-2(25),3,5-trien-16-yl)methanesulfonamide
CID 167081036
WO2022109117, Example 51
CID 165112061
WO2022109117, Example 96
CID 165112106
WO2022109117, Example 56
CID 165112066
WO2022109117, Example 57
CID 165112067
WO2022109117, Example 58
CID 165112068
WO2022109117, Example 68
CID 165112078
WO2022109117, Example 72
CID 165112082
WO2022109117, Example 73
CID 165112083

Frequently Asked Questions

What is the IUPAC name of N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide?
The IUPAC name of N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide (CID 165112084) is N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide.
What is the SMILES notation for N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide?
The canonical SMILES for N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide is COc1cc2nc(c1F)OCCOC(=O)N1[C@H](C)C[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC2CC1.
What is the InChIKey of N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide?
The InChIKey is NYTUKZLRFOCKCQ-RAWHWACHSA-N. The full InChI is InChI=1S/C22H32FN3O7S/c1-13-10-17(25-34(3,28)29)18-12-33-15-6-4-14(5-7-15)16-11-19(30-2)20(23)21(24-16)31-8-9-32-22(27)26(13)18/h11,13-15,17-18,25H,4-10,12H2,1-3H3/t13-,14?,15?,17+,18+/m1/s1.
What are the key properties of N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide?
N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide has a molecular weight of 501.58 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13R,15S,16R)-5-fluoro-4-methoxy-13-methyl-11-oxo-7,10,18-trioxa-12,24-diazatetracyclo[17.2.2.12,6.012,16]tetracosa-2(24),3,5-trien-15-yl]methanesulfonamide is sourced from PubChem (CID 165112084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).