2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide

C28H34F4N4O5 — CID 71055822

IUPAC2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
SMILESNC(=O)CC1NC(=O)CCCCCOc2cc(F)cc(c2)CC([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C28H34F4N4O5/c29-20-10-18-11-21(13-20)41-8-3-1-2-7-26(39)35-23(14-25(33)38)27(40)36-22(12-18)24(37)16-34-15-17-5-4-6-19(9-17)28(30,31)32/h4-6,9-11,13,22-24,34,37H,1-3,7-8,12,14-16H2,(H2,33,38)(H,35,39)(H,36,40)/t22?,23?,24-/m1/s1
InChIKeyYNFASTBPIXSCFI-KXTRFFEISA-N
MW582.60 g/mol
LogP2.34
Rot. Bonds7

About 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide

2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide (PubChem CID 71055822) has the molecular formula C28H34F4N4O5 and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide.

Molecular Properties

Compound Name2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
PubChem CID71055822
Molecular FormulaC28H34F4N4O5
Molecular Weight582.60 g/mol
Exact Mass582.25
IUPAC Name2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide
SMILESNC(=O)CC1NC(=O)CCCCCOc2cc(F)cc(c2)CC([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC1=O
InChIInChI=1S/C28H34F4N4O5/c29-20-10-18-11-21(13-20)41-8-3-1-2-7-26(39)35-23(14-25(33)38)27(40)36-22(12-18)24(37)16-34-15-17-5-4-6-19(9-17)28(30,31)32/h4-6,9-11,13,22-24,34,37H,1-3,7-8,12,14-16H2,(H2,33,38)(H,35,39)(H,36,40)/t22?,23?,24-/m1/s1
InChIKeyYNFASTBPIXSCFI-KXTRFFEISA-N
XLogP2.34
TPSA142.78 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.60
LogP ≤ 52.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The IUPAC name of 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide (CID 71055822) is 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide.
What is the SMILES notation for 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The canonical SMILES for 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide is NC(=O)CC1NC(=O)CCCCCOc2cc(F)cc(c2)CC([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC1=O.
What is the InChIKey of 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
The InChIKey is YNFASTBPIXSCFI-KXTRFFEISA-N. The full InChI is InChI=1S/C28H34F4N4O5/c29-20-10-18-11-21(13-20)41-8-3-1-2-7-26(39)35-23(14-25(33)38)27(40)36-22(12-18)24(37)16-34-15-17-5-4-6-19(9-17)28(30,31)32/h4-6,9-11,13,22-24,34,37H,1-3,7-8,12,14-16H2,(H2,33,38)(H,35,39)(H,36,40)/t22?,23?,24-/m1/s1.
What are the key properties of 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide?
2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide has a molecular weight of 582.60 g/mol, XLogP of 2.34, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[17-fluoro-13-[(1R)-1-hydroxy-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl]-8,11-dioxo-2-oxa-9,12-diazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]acetamide is sourced from PubChem (CID 71055822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).