N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide

C26H21FN2O2 — CID 46101131

IUPACN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21FN2O2/c1-29(24(30)16-17-6-11-20(27)12-7-17)21-13-8-19(9-14-21)26-23-15-10-18-4-2-3-5-22(18)25(23)28-31-26/h2-9,11-14H,10,15-16H2,1H3
InChIKeyDXPQFTAKTHXOSV-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.45
Rot. Bonds4

About N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide

N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 46101131) has the molecular formula C26H21FN2O2 and a molecular weight of 412.46 g/mol. Its IUPAC name is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID46101131
Molecular FormulaC26H21FN2O2
Molecular Weight412.46 g/mol
Exact Mass412.16
IUPAC NameN-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide
SMILESCN(C(=O)Cc1ccc(F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1
InChIInChI=1S/C26H21FN2O2/c1-29(24(30)16-17-6-11-20(27)12-7-17)21-13-8-19(9-14-21)26-23-15-10-18-4-2-3-5-22(18)25(23)28-31-26/h2-9,11-14H,10,15-16H2,1H3
InChIKeyDXPQFTAKTHXOSV-UHFFFAOYSA-N
XLogP5.45
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide (CID 46101131) is N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide is CN(C(=O)Cc1ccc(F)cc1)c1ccc(-c2onc3c2CCc2ccccc2-3)cc1.
What is the InChIKey of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is DXPQFTAKTHXOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN2O2/c1-29(24(30)16-17-6-11-20(27)12-7-17)21-13-8-19(9-14-21)26-23-15-10-18-4-2-3-5-22(18)25(23)28-31-26/h2-9,11-14H,10,15-16H2,1H3.
What are the key properties of N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide?
N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 412.46 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 46101131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).