N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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

C23H34FN3O7S — CID 170655751

IUPACN-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)c(F)c(n3)OCCCOC(=O)N21
InChIInChI=1S/C23H34FN3O7S/c1-14-10-19(26-35(2,30)31)20-13-34-17-6-4-15(5-7-17)18-11-16(12-28)21(24)22(25-18)32-8-3-9-33-23(29)27(14)20/h11,14-15,17,19-20,26,28H,3-10,12-13H2,1-2H3/t14-,15?,17?,19+,20?/m1/s1
InChIKeyMUTWKCLEALSBFV-QKLHUYNPSA-N
MW515.60 g/mol
LogP2.06
Rot. Bonds3

About N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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

N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 (PubChem CID 170655751) has the molecular formula C23H34FN3O7S and a molecular weight of 515.60 g/mol. Its IUPAC name is N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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.

Molecular Properties

Compound NameN-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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
PubChem CID170655751
Molecular FormulaC23H34FN3O7S
Molecular Weight515.60 g/mol
Exact Mass515.21
IUPAC NameN-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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
SMILESC[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)c(F)c(n3)OCCCOC(=O)N21
InChIInChI=1S/C23H34FN3O7S/c1-14-10-19(26-35(2,30)31)20-13-34-17-6-4-15(5-7-17)18-11-16(12-28)21(24)22(25-18)32-8-3-9-33-23(29)27(14)20/h11,14-15,17,19-20,26,28H,3-10,12-13H2,1-2H3/t14-,15?,17?,19+,20?/m1/s1
InChIKeyMUTWKCLEALSBFV-QKLHUYNPSA-N
XLogP2.06
TPSA127.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.60
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 with MolForge

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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-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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?
The IUPAC name of N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 170655751) is N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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.
What is the SMILES notation for N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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?
The canonical SMILES for N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 is C[C@@H]1C[C@H](NS(C)(=O)=O)C2COC3CCC(CC3)c3cc(CO)c(F)c(n3)OCCCOC(=O)N21.
What is the InChIKey of N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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?
The InChIKey is MUTWKCLEALSBFV-QKLHUYNPSA-N. The full InChI is InChI=1S/C23H34FN3O7S/c1-14-10-19(26-35(2,30)31)20-13-34-17-6-4-15(5-7-17)18-11-16(12-28)21(24)22(25-18)32-8-3-9-33-23(29)27(14)20/h11,14-15,17,19-20,26,28H,3-10,12-13H2,1-2H3/t14-,15?,17?,19+,20?/m1/s1.
What are the key properties of N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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?
N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 has a molecular weight of 515.60 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(14R,16S)-5-fluoro-4-(hydroxymethyl)-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 is sourced from PubChem (CID 170655751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).