4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine

C80H56F3N15O9 — CID 160618765

IUPAC4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1.[C-]#[N+]c1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C20H14F3N3O3.3C20H14N4O2/c21-20(22,23)28-15-8-6-13(7-9-15)12-27-16-4-1-5-17-18(16)19(26-29-17)25-14-3-2-10-24-11-14;21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16;1-21-16-8-3-2-6-14(16)13-25-17-9-4-10-18-19(17)20(24-26-18)23-15-7-5-11-22-12-15;21-11-14-6-8-15(9-7-14)13-25-17-4-1-5-18-19(17)20(24-26-18)23-16-3-2-10-22-12-16/h1-11H,12H2,(H,25,26);1-10,12H,13H2,(H,23,24);2-12H,13H2,(H,23,24);1-10,12H,13H2,(H,23,24)
InChIKeyRGKXWQBTZDASND-UHFFFAOYSA-N
MW1428.42 g/mol
LogP19.37
Rot. Bonds21

About 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine

4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine (PubChem CID 160618765) has the molecular formula C80H56F3N15O9 and a molecular weight of 1428.42 g/mol. Its IUPAC name is 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
PubChem CID160618765
Molecular FormulaC80H56F3N15O9
Molecular Weight1428.42 g/mol
Exact Mass1427.43
IUPAC Name4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine
SMILESFC(F)(F)Oc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1.[C-]#[N+]c1ccccc1COc1cccc2onc(Nc3cccnc3)c12
InChIInChI=1S/C20H14F3N3O3.3C20H14N4O2/c21-20(22,23)28-15-8-6-13(7-9-15)12-27-16-4-1-5-17-18(16)19(26-29-17)25-14-3-2-10-24-11-14;21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16;1-21-16-8-3-2-6-14(16)13-25-17-9-4-10-18-19(17)20(24-26-18)23-15-7-5-11-22-12-15;21-11-14-6-8-15(9-7-14)13-25-17-4-1-5-18-19(17)20(24-26-18)23-16-3-2-10-22-12-16/h1-11H,12H2,(H,25,26);1-10,12H,13H2,(H,23,24);2-12H,13H2,(H,23,24);1-10,12H,13H2,(H,23,24)
InChIKeyRGKXWQBTZDASND-UHFFFAOYSA-N
XLogP19.37
TPSA301.89 Ų
H-Bond Donors4
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.42
LogP ≤ 519.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The IUPAC name of 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine (CID 160618765) is 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The canonical SMILES for 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine is FC(F)(F)Oc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1ccc(COc2cccc3onc(Nc4cccnc4)c23)cc1.N#Cc1cccc(COc2cccc3onc(Nc4cccnc4)c23)c1.[C-]#[N+]c1ccccc1COc1cccc2onc(Nc3cccnc3)c12.
What is the InChIKey of 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
The InChIKey is RGKXWQBTZDASND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3.3C20H14N4O2/c21-20(22,23)28-15-8-6-13(7-9-15)12-27-16-4-1-5-17-18(16)19(26-29-17)25-14-3-2-10-24-11-14;21-11-14-4-1-5-15(10-14)13-25-17-7-2-8-18-19(17)20(24-26-18)23-16-6-3-9-22-12-16;1-21-16-8-3-2-6-14(16)13-25-17-9-4-10-18-19(17)20(24-26-18)23-15-7-5-11-22-12-15;21-11-14-6-8-15(9-7-14)13-25-17-4-1-5-18-19(17)20(24-26-18)23-16-3-2-10-22-12-16/h1-11H,12H2,(H,25,26);1-10,12H,13H2,(H,23,24);2-12H,13H2,(H,23,24);1-10,12H,13H2,(H,23,24).
What are the key properties of 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine?
4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine has a molecular weight of 1428.42 g/mol, XLogP of 19.37, 21 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-isocyanophenyl)methoxy]-N-pyridin-3-yl-1,2-benzoxazol-3-amine;3-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;4-[[3-(pyridin-3-ylamino)-1,2-benzoxazol-4-yl]oxymethyl]benzonitrile;N-pyridin-3-yl-4-[[4-(trifluoromethoxy)phenyl]methoxy]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 160618765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).