1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

C25H35F2N5O3 — CID 110073629

IUPAC1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)CCc2nc(C(C)C)no2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H35F2N5O3/c1-5-23(33)32-13-7-11-30(4)10-6-12-31(16-18-14-19(26)20(27)15-21(18)32)24(34)9-8-22-28-25(17(2)3)29-35-22/h14-15,17H,5-13,16H2,1-4H3
InChIKeyXIMMXYBLXQMWQT-UHFFFAOYSA-N
MW491.58 g/mol
LogP3.90
Rot. Bonds5

About 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one

1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (PubChem CID 110073629) has the molecular formula C25H35F2N5O3 and a molecular weight of 491.58 g/mol. Its IUPAC name is 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
PubChem CID110073629
Molecular FormulaC25H35F2N5O3
Molecular Weight491.58 g/mol
Exact Mass491.27
IUPAC Name1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
SMILESCCC(=O)N1CCCN(C)CCCN(C(=O)CCc2nc(C(C)C)no2)Cc2cc(F)c(F)cc21
InChIInChI=1S/C25H35F2N5O3/c1-5-23(33)32-13-7-11-30(4)10-6-12-31(16-18-14-19(26)20(27)15-21(18)32)24(34)9-8-22-28-25(17(2)3)29-35-22/h14-15,17H,5-13,16H2,1-4H3
InChIKeyXIMMXYBLXQMWQT-UHFFFAOYSA-N
XLogP3.90
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.58
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one with MolForge

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Related Compounds

1-[14,15-difluoro-6-methyl-10-(5-methyl-3-propan-2-yl-1,2-oxazole-4-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073701
1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(2-methylimidazol-1-yl)propan-1-one
CID 110073539
1-[14,15-difluoro-6-propan-2-yl-10-(2-propan-2-ylpyrimidine-5-carbonyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133079648
3-cyclohexyl-1-(14,15-difluoro-2-propanoyl-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)propan-1-one
CID 110073595
1-[14,15-difluoro-10-(6-methoxypyridine-3-carbonyl)-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073719
1-[14,15-difluoro-10-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]-6-propan-2-yl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 133080542
1-[10-[3-(dimethylamino)benzoyl]-14,15-difluoro-6-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073686
1-(4-cyclopropyl-7-fluoro-2,3-dihydroquinoxalin-1-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 99822414
1-[14,15-difluoro-6-propan-2-yl-10-(2-pyridin-3-ylacetyl)-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]propan-1-one
CID 110073610
1-(2-acetyl-6-methyl-2,6,9-triazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-9-yl)-3-(3-methyl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 110064493
1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one
CID 51079863
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

Frequently Asked Questions

What is the IUPAC name of 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The IUPAC name of 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one (CID 110073629) is 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one.
What is the SMILES notation for 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The canonical SMILES for 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is CCC(=O)N1CCCN(C)CCCN(C(=O)CCc2nc(C(C)C)no2)Cc2cc(F)c(F)cc21.
What is the InChIKey of 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
The InChIKey is XIMMXYBLXQMWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O3/c1-5-23(33)32-13-7-11-30(4)10-6-12-31(16-18-14-19(26)20(27)15-21(18)32)24(34)9-8-22-28-25(17(2)3)29-35-22/h14-15,17H,5-13,16H2,1-4H3.
What are the key properties of 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one?
1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one has a molecular weight of 491.58 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(14,15-difluoro-6-methyl-2-propanoyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-10-yl)-3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propan-1-one is sourced from PubChem (CID 110073629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).