1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

C25H36FN5O4 — CID 110068290

IUPAC1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCOCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2nonc2C)Cc2cc(F)ccc21
InChIInChI=1S/C25H36FN5O4/c1-18(2)15-29-9-5-11-30(24(32)14-22-19(3)27-35-28-22)16-20-13-21(26)7-8-23(20)31(12-6-10-29)25(33)17-34-4/h7-8,13,18H,5-6,9-12,14-17H2,1-4H3
InChIKeyWZGRXSPPOJLNTR-UHFFFAOYSA-N
MW489.59 g/mol
LogP2.82
Rot. Bonds6

About 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone

1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (PubChem CID 110068290) has the molecular formula C25H36FN5O4 and a molecular weight of 489.59 g/mol. Its IUPAC name is 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
PubChem CID110068290
Molecular FormulaC25H36FN5O4
Molecular Weight489.59 g/mol
Exact Mass489.28
IUPAC Name1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone
SMILESCOCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2nonc2C)Cc2cc(F)ccc21
InChIInChI=1S/C25H36FN5O4/c1-18(2)15-29-9-5-11-30(24(32)14-22-19(3)27-35-28-22)16-20-13-21(26)7-8-23(20)31(12-6-10-29)25(33)17-34-4/h7-8,13,18H,5-6,9-12,14-17H2,1-4H3
InChIKeyWZGRXSPPOJLNTR-UHFFFAOYSA-N
XLogP2.82
TPSA92.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone with MolForge

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Related Compounds

5-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-5-oxopentanoic acid
CID 110068639
1-[14-fluoro-6-(2-methylpropyl)-10-(5-propyl-1,2-oxazole-3-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-2-methoxyethanone
CID 110068650
1-[14-fluoro-10-(3-methoxypropanoyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068419
1-[14-fluoro-10-[2-(2-methoxyphenyl)acetyl]-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110075770
1-[14-fluoro-6-(2-methylpropyl)-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068423
1-[14-fluoro-6-(2-methylpropyl)-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068686
1-[14-fluoro-6-(2-methylpropyl)-10-[3-(2-methylpyrazol-3-yl)propanoyl]-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-2-yl]-3-methylbutan-1-one
CID 110068428
2-(4-fluorophenyl)-1-[13-fluoro-6-propan-2-yl-2-(pyridine-4-carbonyl)-2,6,9-triazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-9-yl]ethanone
CID 110075221
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-(2-methoxyphenyl)ethanone
CID 110068240
1-[6-[(4-chlorophenyl)methyl]-2-(2-methoxyacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl]-2-methoxyethanone
CID 110068252
3-(3-fluorophenoxy)-1-[2-(2-methoxyacetyl)-6-propan-2-yl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl]propan-1-one
CID 110074474
1-[10-[2-(4-fluoro-2-methylphenyl)acetyl]-2,10-diazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-2-methylpropan-1-one
CID 110074386

Frequently Asked Questions

What is the IUPAC name of 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The IUPAC name of 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone (CID 110068290) is 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone.
What is the SMILES notation for 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The canonical SMILES for 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is COCC(=O)N1CCCN(CC(C)C)CCCN(C(=O)Cc2nonc2C)Cc2cc(F)ccc21.
What is the InChIKey of 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
The InChIKey is WZGRXSPPOJLNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O4/c1-18(2)15-29-9-5-11-30(24(32)14-22-19(3)27-35-28-22)16-20-13-21(26)7-8-23(20)31(12-6-10-29)25(33)17-34-4/h7-8,13,18H,5-6,9-12,14-17H2,1-4H3.
What are the key properties of 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone?
1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone has a molecular weight of 489.59 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[14-fluoro-2-(2-methoxyacetyl)-6-(2-methylpropyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-10-yl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)ethanone is sourced from PubChem (CID 110068290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).