7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

C18H13BrFN3O2 — CID 68585030

IUPAC7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(-c2cccc(F)c2)c(Br)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C18H13BrFN3O2/c1-9-12(8-21)15-16(25-17(22-15)18(24)23(2)3)14(19)13(9)10-5-4-6-11(20)7-10/h4-7H,1-3H3
InChIKeyKGDBBZSVPCTGOP-UHFFFAOYSA-N
MW402.22 g/mol
LogP4.28
Rot. Bonds2

About 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide

7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (PubChem CID 68585030) has the molecular formula C18H13BrFN3O2 and a molecular weight of 402.22 g/mol. Its IUPAC name is 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound Name7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
PubChem CID68585030
Molecular FormulaC18H13BrFN3O2
Molecular Weight402.22 g/mol
Exact Mass401.02
IUPAC Name7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide
SMILESCc1c(-c2cccc(F)c2)c(Br)c2oc(C(=O)N(C)C)nc2c1C#N
InChIInChI=1S/C18H13BrFN3O2/c1-9-12(8-21)15-16(25-17(22-15)18(24)23(2)3)14(19)13(9)10-5-4-6-11(20)7-10/h4-7H,1-3H3
InChIKeyKGDBBZSVPCTGOP-UHFFFAOYSA-N
XLogP4.28
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The IUPAC name of 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide (CID 68585030) is 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is Cc1c(-c2cccc(F)c2)c(Br)c2oc(C(=O)N(C)C)nc2c1C#N.
What is the InChIKey of 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
The InChIKey is KGDBBZSVPCTGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrFN3O2/c1-9-12(8-21)15-16(25-17(22-15)18(24)23(2)3)14(19)13(9)10-5-4-6-11(20)7-10/h4-7H,1-3H3.
What are the key properties of 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide?
7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide has a molecular weight of 402.22 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-cyano-6-(3-fluorophenyl)-N,N,5-trimethyl-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 68585030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).