2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione

C18H17ClFN3O3 — CID 67210869

IUPAC2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCCNC1=CC(=O)c2oc(-c3c(F)cccc3Cl)nc2C1=O
InChIInChI=1S/C18H17ClFN3O3/c1-23(2)8-4-7-21-12-9-13(24)17-15(16(12)25)22-18(26-17)14-10(19)5-3-6-11(14)20/h3,5-6,9,21H,4,7-8H2,1-2H3
InChIKeyZWMLEEZTZFHBSL-UHFFFAOYSA-N
MW377.80 g/mol
LogP2.94
Rot. Bonds6

About 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione

2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione (PubChem CID 67210869) has the molecular formula C18H17ClFN3O3 and a molecular weight of 377.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
PubChem CID67210869
Molecular FormulaC18H17ClFN3O3
Molecular Weight377.80 g/mol
Exact Mass377.09
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione
SMILESCN(C)CCCNC1=CC(=O)c2oc(-c3c(F)cccc3Cl)nc2C1=O
InChIInChI=1S/C18H17ClFN3O3/c1-23(2)8-4-7-21-12-9-13(24)17-15(16(12)25)22-18(26-17)14-10(19)5-3-6-11(14)20/h3,5-6,9,21H,4,7-8H2,1-2H3
InChIKeyZWMLEEZTZFHBSL-UHFFFAOYSA-N
XLogP2.94
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione 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-chloro-6-fluorophenyl)methyl]-6-[3-[3-[[2-[(2-chloro-6-fluorophenyl)methyl]-4,7-dioxo-1,3-benzoxazol-6-yl]amino]propyl-methylamino]propylamino]-1,3-benzoxazole-4,7-dione
CID 67392359
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
CID 67211064
2-[(2,6-dichlorophenyl)methyl]-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 69220579
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
CID 67211114
6-[2-(dimethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]-1,3-benzoxazole-4,7-dione
CID 68958711
2-(4-bromophenyl)-6-[2-(dimethylamino)ethylamino]-1,3-benzoxazole-4,7-dione
CID 67210261
5-[5-(dimethylamino)pentylamino]-2-methyl-1,3-benzothiazole-4,7-dione
CID 10193176
5-(3-chloro-2-fluorophenyl)-4-N-[3-(dimethylamino)propyl]pyrimidine-2,4-diamine
CID 67281962
N-[2-(2-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-1,3-oxazol-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 2219681
2-(2-chloro-6-fluorophenyl)-N-[3-(dimethylamino)propyl]acetamide
CID 132964109
N-[3-fluoro-2-(1,4,5,6-tetrahydropyrimidin-2-yl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 82248809
N-(6-fluoro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine
CID 61228791

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione (CID 67210869) is 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione is CN(C)CCCNC1=CC(=O)c2oc(-c3c(F)cccc3Cl)nc2C1=O.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione?
The InChIKey is ZWMLEEZTZFHBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O3/c1-23(2)8-4-7-21-12-9-13(24)17-15(16(12)25)22-18(26-17)14-10(19)5-3-6-11(14)20/h3,5-6,9,21H,4,7-8H2,1-2H3.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione?
2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione has a molecular weight of 377.80 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-[3-(dimethylamino)propylamino]-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67210869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).