4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

C22H21F2N5O3 — CID 60572609

IUPAC4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)c(O)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F2N5O3/c23-14-8-13(9-15(24)10-14)21(31)26-16-5-6-17(18(30)11-16)22(32)25-12-20-28-27-19-4-2-1-3-7-29(19)20/h5-6,8-11,30H,1-4,7,12H2,(H,25,32)(H,26,31)
InChIKeyJTAIEZOXYYHURU-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.17
Rot. Bonds5

About 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide

4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (PubChem CID 60572609) has the molecular formula C22H21F2N5O3 and a molecular weight of 441.44 g/mol. Its IUPAC name is 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
PubChem CID60572609
Molecular FormulaC22H21F2N5O3
Molecular Weight441.44 g/mol
Exact Mass441.16
IUPAC Name4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
SMILESO=C(Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)c(O)c1)c1cc(F)cc(F)c1
InChIInChI=1S/C22H21F2N5O3/c23-14-8-13(9-15(24)10-14)21(31)26-16-5-6-17(18(30)11-16)22(32)25-12-20-28-27-19-4-2-1-3-7-29(19)20/h5-6,8-11,30H,1-4,7,12H2,(H,25,32)(H,26,31)
InChIKeyJTAIEZOXYYHURU-UHFFFAOYSA-N
XLogP3.17
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide with MolForge

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Related Compounds

3,5-diacetamido-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 24676695
4-[(3,5-difluorobenzoyl)amino]-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-2-hydroxybenzamide
CID 56576043
3-fluoro-N-[2-oxo-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)ethyl]benzamide
CID 78837123
3-fluoro-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethyl]benzamide
CID 51307453
N-[3-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethylcarbamoylamino)phenyl]benzamide
CID 51116724
N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)phenyl]benzamide
CID 122138898
N-[(4-fluorophenyl)methyl]-2-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethylamino)propanamide
CID 167880020
6-(4-chlorophenyl)-2-oxo-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-pyridine-3-carboxamide
CID 46975848
2,3,5,6-tetramethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46999266
2-ethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide
CID 46447238
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 51185250
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The IUPAC name of 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide (CID 60572609) is 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The canonical SMILES for 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is O=C(Nc1ccc(C(=O)NCc2nnc3n2CCCCC3)c(O)c1)c1cc(F)cc(F)c1.
What is the InChIKey of 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
The InChIKey is JTAIEZOXYYHURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O3/c23-14-8-13(9-15(24)10-14)21(31)26-16-5-6-17(18(30)11-16)22(32)25-12-20-28-27-19-4-2-1-3-7-29(19)20/h5-6,8-11,30H,1-4,7,12H2,(H,25,32)(H,26,31).
What are the key properties of 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide?
4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide has a molecular weight of 441.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorobenzoyl)amino]-2-hydroxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)benzamide is sourced from PubChem (CID 60572609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).