5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide

C24H21FN6O2 — CID 139581181

IUPAC5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nncc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H21FN6O2/c1-14-9-18(25)17(10-21(14)30-12-20(26-13-30)15-5-6-15)24(32)28-19-4-2-3-16-22-11-27-29-31(22)7-8-33-23(16)19/h2-4,9-13,15H,5-8H2,1H3,(H,28,32)
InChIKeyWFYHJIKIHJCQRO-UHFFFAOYSA-N
MW444.47 g/mol
LogP4.10
Rot. Bonds4

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

5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (PubChem CID 139581181) has the molecular formula C24H21FN6O2 and a molecular weight of 444.47 g/mol. Its IUPAC name is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
PubChem CID139581181
Molecular FormulaC24H21FN6O2
Molecular Weight444.47 g/mol
Exact Mass444.17
IUPAC Name5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide
SMILESCc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nncc2-3)cc1-n1cnc(C2CC2)c1
InChIInChI=1S/C24H21FN6O2/c1-14-9-18(25)17(10-21(14)30-12-20(26-13-30)15-5-6-15)24(32)28-19-4-2-3-16-22-11-27-29-31(22)7-8-33-23(16)19/h2-4,9-13,15H,5-8H2,1H3,(H,28,32)
InChIKeyWFYHJIKIHJCQRO-UHFFFAOYSA-N
XLogP4.10
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 54.10
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)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The IUPAC name of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide (CID 139581181) is 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide.
What is the SMILES notation for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The canonical SMILES for 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is Cc1cc(F)c(C(=O)Nc2cccc3c2OCCn2nncc2-3)cc1-n1cnc(C2CC2)c1.
What is the InChIKey of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
The InChIKey is WFYHJIKIHJCQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O2/c1-14-9-18(25)17(10-21(14)30-12-20(26-13-30)15-5-6-15)24(32)28-19-4-2-3-16-22-11-27-29-31(22)7-8-33-23(16)19/h2-4,9-13,15H,5-8H2,1H3,(H,28,32).
What are the key properties of 5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide?
5-(4-cyclopropylimidazol-1-yl)-N-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide has a molecular weight of 444.47 g/mol, XLogP of 4.10, 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-(5,6-dihydrotriazolo[1,5-d][1,4]benzoxazepin-8-yl)-2-fluoro-4-methylbenzamide is sourced from PubChem (CID 139581181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).