2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

C20H23Cl2N5O3 — CID 55752160

IUPAC2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H23Cl2N5O3/c21-15-6-4-5-14(18(15)22)19(29)25-11-9-24(10-12-25)17(28)13-27-20(30)26-8-3-1-2-7-16(26)23-27/h4-6H,1-3,7-13H2
InChIKeyCSSOVWCEWHWIOO-UHFFFAOYSA-N
MW452.34 g/mol
LogP2.06
Rot. Bonds3

About 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one

2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (PubChem CID 55752160) has the molecular formula C20H23Cl2N5O3 and a molecular weight of 452.34 g/mol. Its IUPAC name is 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.

Molecular Properties

Compound Name2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
PubChem CID55752160
Molecular FormulaC20H23Cl2N5O3
Molecular Weight452.34 g/mol
Exact Mass451.12
IUPAC Name2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
SMILESO=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1
InChIInChI=1S/C20H23Cl2N5O3/c21-15-6-4-5-14(18(15)22)19(29)25-11-9-24(10-12-25)17(28)13-27-20(30)26-8-3-1-2-7-16(26)23-27/h4-6H,1-3,7-13H2
InChIKeyCSSOVWCEWHWIOO-UHFFFAOYSA-N
XLogP2.06
TPSA80.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.34
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 55583567
N-(3-methylphenyl)-4-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperazine-1-carboxamide
CID 56510071
2-[2-oxo-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 134028014
2-methyl-N-[1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidin-4-yl]benzamide
CID 55688968
N-benzhydryl-2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetamide
CID 17420439
ethyl 2-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)acetate
CID 62936981
2-[2-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]ethyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 134803879
N-(2-methoxyphenyl)-1-[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]piperidine-4-carboxamide
CID 55653473
2-chloro-N,N-diethyl-4-[[2-(3-oxo-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-2-yl)acetyl]amino]benzamide
CID 55673151
2-(2-cyclopentyl-2-oxoethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 104751304
2-[4-(2,3-dichlorobenzoyl)-1,4-diazepan-1-yl]acetic acid
CID 62825146
2-(2-oxopentyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one
CID 62044246

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The IUPAC name of 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one (CID 55752160) is 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one.
What is the SMILES notation for 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The canonical SMILES for 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is O=C(Cn1nc2n(c1=O)CCCCC2)N1CCN(C(=O)c2cccc(Cl)c2Cl)CC1.
What is the InChIKey of 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
The InChIKey is CSSOVWCEWHWIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N5O3/c21-15-6-4-5-14(18(15)22)19(29)25-11-9-24(10-12-25)17(28)13-27-20(30)26-8-3-1-2-7-16(26)23-27/h4-6H,1-3,7-13H2.
What are the key properties of 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one?
2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one has a molecular weight of 452.34 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,3-dichlorobenzoyl)piperazin-1-yl]-2-oxoethyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-one is sourced from PubChem (CID 55752160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).