5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide

C26H23FN6O2 — CID 139581348

IUPAC5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCC2(CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H23FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-5-6-16)25(34)30-20-4-2-3-17-23(20)35-12-26(7-8-26)33-14-29-31-24(17)33/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,30,34)
InChIKeyXNLHTJIFVHPLDK-UHFFFAOYSA-N
MW470.51 g/mol
LogP4.59
Rot. Bonds4

About 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide

5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide (PubChem CID 139581348) has the molecular formula C26H23FN6O2 and a molecular weight of 470.51 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide
PubChem CID139581348
Molecular FormulaC26H23FN6O2
Molecular Weight470.51 g/mol
Exact Mass470.19
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCC2(CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C26H23FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-5-6-16)25(34)30-20-4-2-3-17-23(20)35-12-26(7-8-26)33-14-29-31-24(17)33/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,30,34)
InChIKeyXNLHTJIFVHPLDK-UHFFFAOYSA-N
XLogP4.59
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide (CID 139581348) is 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OCC2(CC2)n2cnnc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide?
The InChIKey is XNLHTJIFVHPLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN6O2/c1-15-9-19(27)18(10-22(15)32-11-21(28-13-32)16-5-6-16)25(34)30-20-4-2-3-17-23(20)35-12-26(7-8-26)33-14-29-31-24(17)33/h2-4,9-11,13-14,16H,5-8,12H2,1H3,(H,30,34).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide has a molecular weight of 470.51 g/mol, XLogP of 4.59, 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)-2-fluoro-4-methyl-N-spiro[6H-[1,2,4]triazolo[4,3-d][1,4]benzoxazepine-5,1'-cyclopropane]-8-ylbenzamide is sourced from PubChem (CID 139581348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).