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

C27H25FN4O2 — CID 30603545

IUPACN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide
SMILESO=C(COc1ccccc1-c1ccccc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C27H25FN4O2/c28-23-15-14-20(17-22(23)27-31-30-25-13-5-2-8-16-32(25)27)29-26(33)18-34-24-12-7-6-11-21(24)19-9-3-1-4-10-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16,18H2,(H,29,33)
InChIKeyCQKAJUCEXBLAIR-UHFFFAOYSA-N
MW456.52 g/mol
LogP5.50
Rot. Bonds6

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

N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide (PubChem CID 30603545) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide
PubChem CID30603545
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC NameN-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide
SMILESO=C(COc1ccccc1-c1ccccc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C27H25FN4O2/c28-23-15-14-20(17-22(23)27-31-30-25-13-5-2-8-16-32(25)27)29-26(33)18-34-24-12-7-6-11-21(24)19-9-3-1-4-10-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16,18H2,(H,29,33)
InChIKeyCQKAJUCEXBLAIR-UHFFFAOYSA-N
XLogP5.50
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

6,8-dimethyl-4-((5-((1R,2R)-2-phenylcyclopropyl)-4-propyl-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 54587799
"2-(4-fluorophenoxy)-N-[3-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide"
CID 91889077
N-[4-fluoro-3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687466
N-[3-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68687530
N-[3-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68688735
N-[2-fluoro-5-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]phenyl]acetamide
CID 68689167
2-(4-fluorophenoxy)-N-[4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]acetamide
CID 91889015
N-(4-fluorophenyl)-2-[4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889125
N-[3-[1-methyl-5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 118738112
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-(2-fluorophenoxy)acetamide
CID 17543894
N-(3-fluoro-4-methylphenyl)-2-[4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889128
N-(3-fluorophenyl)-2-[4-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenoxy]acetamide
CID 91889134

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide?
The IUPAC name of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide (CID 30603545) is N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide.
What is the SMILES notation for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide?
The canonical SMILES for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide is O=C(COc1ccccc1-c1ccccc1)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide?
The InChIKey is CQKAJUCEXBLAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c28-23-15-14-20(17-22(23)27-31-30-25-13-5-2-8-16-32(25)27)29-26(33)18-34-24-12-7-6-11-21(24)19-9-3-1-4-10-19/h1,3-4,6-7,9-12,14-15,17H,2,5,8,13,16,18H2,(H,29,33).
What are the key properties of N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide?
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide has a molecular weight of 456.52 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-phenylphenoxy)acetamide is sourced from PubChem (CID 30603545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).