2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

C26H26FN5O3 — CID 37176428

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C26H26FN5O3/c1-16-21(17(2)35-31-16)15-34-23-9-6-5-8-19(23)26(33)28-18-11-12-22(27)20(14-18)25-30-29-24-10-4-3-7-13-32(24)25/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,33)
InChIKeyIQCQOSMTBJOUCT-UHFFFAOYSA-N
MW475.52 g/mol
LogP5.25
Rot. Bonds6

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (PubChem CID 37176428) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
PubChem CID37176428
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
SMILESCc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C26H26FN5O3/c1-16-21(17(2)35-31-16)15-34-23-9-6-5-8-19(23)26(33)28-18-11-12-22(27)20(14-18)25-30-29-24-10-4-3-7-13-32(24)25/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,33)
InChIKeyIQCQOSMTBJOUCT-UHFFFAOYSA-N
XLogP5.25
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.52
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide (CID 37176428) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is Cc1noc(C)c1COc1ccccc1C(=O)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
The InChIKey is IQCQOSMTBJOUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-16-21(17(2)35-31-16)15-34-23-9-6-5-8-19(23)26(33)28-18-11-12-22(27)20(14-18)25-30-29-24-10-4-3-7-13-32(24)25/h5-6,8-9,11-12,14H,3-4,7,10,13,15H2,1-2H3,(H,28,33).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide has a molecular weight of 475.52 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide is sourced from PubChem (CID 37176428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).