N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C21H22BrN5O2 — CID 55886999

IUPACN-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2/c22-16-8-10-18(11-9-16)26(14-17-6-3-4-12-23-17)20(28)15-27-21(29)25-13-5-1-2-7-19(25)24-27/h3-4,6,8-12H,1-2,5,7,13-15H2
InChIKeyRJHCWQBMDXBGBM-UHFFFAOYSA-N
MW456.34 g/mol
LogP3.16
Rot. Bonds5

About N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide

N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 55886999) has the molecular formula C21H22BrN5O2 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
PubChem CID55886999
Molecular FormulaC21H22BrN5O2
Molecular Weight456.34 g/mol
Exact Mass455.10
IUPAC NameN-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccccn1)c1ccc(Br)cc1
InChIInChI=1S/C21H22BrN5O2/c22-16-8-10-18(11-9-16)26(14-17-6-3-4-12-23-17)20(28)15-27-21(29)25-13-5-1-2-7-19(25)24-27/h3-4,6,8-12H,1-2,5,7,13-15H2
InChIKeyRJHCWQBMDXBGBM-UHFFFAOYSA-N
XLogP3.16
TPSA73.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide with MolForge

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Related Compounds

2-[2-(4-bromophenyl)-2-oxoethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 62936315
N-(4-bromophenyl)-2-(3-nitropyrazol-1-yl)-N-(pyridin-2-ylmethyl)acetamide
CID 55887257
2-[2-[2-(4-bromophenyl)pyrrolidin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55898397
N-ethyl-2-[4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]phenyl]-N-phenylacetamide
CID 55890771
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 36509058
N-[4-(diethylamino)phenyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39126180
N-[(4-cyanophenyl)methyl]-N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 39861955
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
N-(4-bromophenyl)-2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]-N-(pyridin-2-ylmethyl)acetamide
CID 55886741
N-methyl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 87006809
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 55477899
(2-propan-2-ylphenyl) 2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetate
CID 86925316

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The IUPAC name of N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 55886999) is N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide is O=C(Cn1nc2n(c1=O)CCCCC2)N(Cc1ccccn1)c1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
The InChIKey is RJHCWQBMDXBGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN5O2/c22-16-8-10-18(11-9-16)26(14-17-6-3-4-12-23-17)20(28)15-27-21(29)25-13-5-1-2-7-19(25)24-27/h3-4,6,8-12H,1-2,5,7,13-15H2.
What are the key properties of N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide?
N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 456.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 55886999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).