6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione

C18H18FN3O3 — CID 67211064

IUPAC6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
SMILESCc1ccc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc1F
InChIInChI=1S/C18H18FN3O3/c1-10-4-5-11(8-12(10)19)18-21-15-14(23)9-13(16(24)17(15)25-18)20-6-7-22(2)3/h4-5,8-9,20H,6-7H2,1-3H3
InChIKeyTWZWETYSZAOUPD-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.20
Rot. Bonds5

About 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione

6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione (PubChem CID 67211064) has the molecular formula C18H18FN3O3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
PubChem CID67211064
Molecular FormulaC18H18FN3O3
Molecular Weight343.36 g/mol
Exact Mass343.13
IUPAC Name6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione
SMILESCc1ccc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc1F
InChIInChI=1S/C18H18FN3O3/c1-10-4-5-11(8-12(10)19)18-21-15-14(23)9-13(16(24)17(15)25-18)20-6-7-22(2)3/h4-5,8-9,20H,6-7H2,1-3H3
InChIKeyTWZWETYSZAOUPD-UHFFFAOYSA-N
XLogP2.20
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione?
The IUPAC name of 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione (CID 67211064) is 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione?
The canonical SMILES for 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione is Cc1ccc(-c2nc3c(o2)C(=O)C(NCCN(C)C)=CC3=O)cc1F.
What is the InChIKey of 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione?
The InChIKey is TWZWETYSZAOUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O3/c1-10-4-5-11(8-12(10)19)18-21-15-14(23)9-13(16(24)17(15)25-18)20-6-7-22(2)3/h4-5,8-9,20H,6-7H2,1-3H3.
What are the key properties of 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione?
6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione has a molecular weight of 343.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(dimethylamino)ethylamino]-2-(3-fluoro-4-methylphenyl)-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 67211064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).