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

C26H25FN4O2 — CID 30603658

IUPAC2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C26H25FN4O2/c27-22-9-8-19(14-21(22)26-30-29-24-7-2-1-3-10-31(24)26)28-25(32)13-18-15-33-23-12-17-6-4-5-16(17)11-20(18)23/h8-9,11-12,14-15H,1-7,10,13H2,(H,28,32)
InChIKeyWYEQDDGUKRPJTE-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.23
Rot. Bonds4

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

2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (PubChem CID 30603658) has the molecular formula C26H25FN4O2 and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.

Molecular Properties

Compound Name2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
PubChem CID30603658
Molecular FormulaC26H25FN4O2
Molecular Weight444.51 g/mol
Exact Mass444.20
IUPAC Name2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
SMILESO=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1
InChIInChI=1S/C26H25FN4O2/c27-22-9-8-19(14-21(22)26-30-29-24-7-2-1-3-10-31(24)26)28-25(32)13-18-15-33-23-12-17-6-4-5-16(17)11-20(18)23/h8-9,11-12,14-15H,1-7,10,13H2,(H,28,32)
InChIKeyWYEQDDGUKRPJTE-UHFFFAOYSA-N
XLogP5.23
TPSA72.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 37179983
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-(3-fluoro-4-methylphenyl)acetamide
CID 22830887
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 167895388
5-chloro-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 37179197
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-thiophen-3-ylpropanamide
CID 36822182
5-bromo-2-fluoro-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 46529904
tert-butyl N-[3-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)anilino]-3-oxopropyl]carbamate
CID 37179522
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(2-methylphenoxy)butanamide
CID 37177498
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,5-dimethylthiophene-3-carboxamide
CID 37179703
N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 37179003
3-amino-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexane-1-carboxamide
CID 119841882
N-(1,3-benzodioxol-5-yl)-2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetamide
CID 2641720

Frequently Asked Questions

What is the IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The IUPAC name of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide (CID 30603658) is 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide.
What is the SMILES notation for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The canonical SMILES for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is O=C(Cc1coc2cc3c(cc12)CCC3)Nc1ccc(F)c(-c2nnc3n2CCCCC3)c1.
What is the InChIKey of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
The InChIKey is WYEQDDGUKRPJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O2/c27-22-9-8-19(14-21(22)26-30-29-24-7-2-1-3-10-31(24)26)28-25(32)13-18-15-33-23-12-17-6-4-5-16(17)11-20(18)23/h8-9,11-12,14-15H,1-7,10,13H2,(H,28,32).
What are the key properties of 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide?
2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)-N-[4-fluoro-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide is sourced from PubChem (CID 30603658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).