5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide

C26H25FN6O2 — CID 139581200

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCC(C)(C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H25FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-7-8-16)25(34)30-20-6-4-5-17-23(20)35-12-26(2,3)33-14-29-31-24(17)33/h4-6,9-11,13-14,16H,7-8,12H2,1-3H3,(H,30,34)
InChIKeyRNCDOTHGSYLQCU-UHFFFAOYSA-N
MW472.52 g/mol
LogP4.84
Rot. Bonds4

About 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide

5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581200) has the molecular formula C26H25FN6O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
PubChem CID139581200
Molecular FormulaC26H25FN6O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCC(C)(C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H25FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-7-8-16)25(34)30-20-6-4-5-17-23(20)35-12-26(2,3)33-14-29-31-24(17)33/h4-6,9-11,13-14,16H,7-8,12H2,1-3H3,(H,30,34)
InChIKeyRNCDOTHGSYLQCU-UHFFFAOYSA-N
XLogP4.84
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (CID 139581200) is 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OCC(C)(C)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is RNCDOTHGSYLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-7-8-16)25(34)30-20-6-4-5-17-23(20)35-12-26(2,3)33-14-29-31-24(17)33/h4-6,9-11,13-14,16H,7-8,12H2,1-3H3,(H,30,34).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 472.52 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylimidazol-1-yl)-N-(5,5-dimethyl-6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).