N-[(13R,15S,16R)-5-fluoro-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

C21H30FN3O6S — CID 165112066

IUPACN-[(13R,15S,16R)-5-fluoro-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(F)c(n3)OCCOC(=O)N12
InChIInChI=1S/C21H30FN3O6S/c1-13-11-18(24-32(2,27)28)19-12-31-15-5-3-14(4-6-15)17-8-7-16(22)20(23-17)29-9-10-30-21(26)25(13)19/h7-8,13-15,18-19,24H,3-6,9-12H2,1-2H3/t13-,14?,15?,18+,19+/m1/s1
InChIKeyZQPLFVQFTKGZPE-BPWHFZPZSA-N
MW471.55 g/mol
LogP2.17
Rot. Bonds2

About N-[(13R,15S,16R)-5-fluoro-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-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 165112066) has the molecular formula C21H30FN3O6S and a molecular weight of 471.55 g/mol. Its IUPAC name is N-[(13R,15S,16R)-5-fluoro-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-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 CID165112066
Molecular FormulaC21H30FN3O6S
Molecular Weight471.55 g/mol
Exact Mass471.18
IUPAC NameN-[(13R,15S,16R)-5-fluoro-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(F)c(n3)OCCOC(=O)N12
InChIInChI=1S/C21H30FN3O6S/c1-13-11-18(24-32(2,27)28)19-12-31-15-5-3-14(4-6-15)17-8-7-16(22)20(23-17)29-9-10-30-21(26)25(13)19/h7-8,13-15,18-19,24H,3-6,9-12H2,1-2H3/t13-,14?,15?,18+,19+/m1/s1
InChIKeyZQPLFVQFTKGZPE-BPWHFZPZSA-N
XLogP2.17
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(13R,15S,16R)-5-fluoro-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

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Frequently Asked Questions

What is the IUPAC name of N-[(13R,15S,16R)-5-fluoro-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-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 165112066) is N-[(13R,15S,16R)-5-fluoro-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-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-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 C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(F)c(n3)OCCOC(=O)N12.
What is the InChIKey of N-[(13R,15S,16R)-5-fluoro-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 ZQPLFVQFTKGZPE-BPWHFZPZSA-N. The full InChI is InChI=1S/C21H30FN3O6S/c1-13-11-18(24-32(2,27)28)19-12-31-15-5-3-14(4-6-15)17-8-7-16(22)20(23-17)29-9-10-30-21(26)25(13)19/h7-8,13-15,18-19,24H,3-6,9-12H2,1-2H3/t13-,14?,15?,18+,19+/m1/s1.
What are the key properties of N-[(13R,15S,16R)-5-fluoro-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-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 471.55 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(13R,15S,16R)-5-fluoro-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 165112066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).