6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C20H19Cl2N3O3 — CID 86903543

IUPAC6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(19(15)22)11-24-6-8-25(9-7-24)20(27)13-4-5-17-16(10-13)23-18(26)12-28-17/h1-5,10H,6-9,11-12H2,(H,23,26)
InChIKeyOXUUUGGSZLCPNA-UHFFFAOYSA-N
MW420.30 g/mol
LogP3.28
Rot. Bonds3

About 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one

6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 86903543) has the molecular formula C20H19Cl2N3O3 and a molecular weight of 420.30 g/mol. Its IUPAC name is 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID86903543
Molecular FormulaC20H19Cl2N3O3
Molecular Weight420.30 g/mol
Exact Mass419.08
IUPAC Name6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(19(15)22)11-24-6-8-25(9-7-24)20(27)13-4-5-17-16(10-13)23-18(26)12-28-17/h1-5,10H,6-9,11-12H2,(H,23,26)
InChIKeyOXUUUGGSZLCPNA-UHFFFAOYSA-N
XLogP3.28
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-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

6-(4-acetylpiperazine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110763765
7-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 26419995
6-[4-(pyridin-2-ylmethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55447637
6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 55442082
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
N-[5-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]acetamide
CID 86903584
6-(4-propanoyl-1,4-diazepane-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 110805801
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276
6-[4-(2-ethylbutanoyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110801782
6-[4-[(3,5-difluorophenyl)methyl]piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 138709360
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
methyl 4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808781

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 86903543) is 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3CCN(Cc4cccc(Cl)c4Cl)CC3)cc2N1.
What is the InChIKey of 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is OXUUUGGSZLCPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O3/c21-15-3-1-2-14(19(15)22)11-24-6-8-25(9-7-24)20(27)13-4-5-17-16(10-13)23-18(26)12-28-17/h1-5,10H,6-9,11-12H2,(H,23,26).
What are the key properties of 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 420.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,3-dichlorophenyl)methyl]piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 86903543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).