2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine

C38H39FN8O9 — CID 158047513

IUPAC2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine
SMILESCOC(=O)c1nc2c3c(N4CCOCC4)cccc3on2c(=O)c1O.N#Cc1c(F)cccc1N1CCOCC1.Nc1noc2cccc(N3CCOCC3)c12
InChIInChI=1S/C16H15N3O6.C11H11FN2O.C11H13N3O2/c1-23-16(22)12-13(20)15(21)19-14(17-12)11-9(3-2-4-10(11)25-19)18-5-7-24-8-6-18;12-10-2-1-3-11(9(10)8-13)14-4-6-15-7-5-14;12-11-10-8(14-4-6-15-7-5-14)2-1-3-9(10)16-13-11/h2-4,20H,5-8H2,1H3;1-3H,4-7H2;1-3H,4-7H2,(H2,12,13)
InChIKeyFJBYPLYMIKNTCC-UHFFFAOYSA-N
MW770.77 g/mol
LogP3.55
Rot. Bonds4

About 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine

2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine (PubChem CID 158047513) has the molecular formula C38H39FN8O9 and a molecular weight of 770.77 g/mol. Its IUPAC name is 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine
PubChem CID158047513
Molecular FormulaC38H39FN8O9
Molecular Weight770.77 g/mol
Exact Mass770.28
IUPAC Name2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine
SMILESCOC(=O)c1nc2c3c(N4CCOCC4)cccc3on2c(=O)c1O.N#Cc1c(F)cccc1N1CCOCC1.Nc1noc2cccc(N3CCOCC3)c12
InChIInChI=1S/C16H15N3O6.C11H11FN2O.C11H13N3O2/c1-23-16(22)12-13(20)15(21)19-14(17-12)11-9(3-2-4-10(11)25-19)18-5-7-24-8-6-18;12-10-2-1-3-11(9(10)8-13)14-4-6-15-7-5-14;12-11-10-8(14-4-6-15-7-5-14)2-1-3-9(10)16-13-11/h2-4,20H,5-8H2,1H3;1-3H,4-7H2;1-3H,4-7H2,(H2,12,13)
InChIKeyFJBYPLYMIKNTCC-UHFFFAOYSA-N
XLogP3.55
TPSA207.29 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine?
The IUPAC name of 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine (CID 158047513) is 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine.
What is the SMILES notation for 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine?
The canonical SMILES for 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine is COC(=O)c1nc2c3c(N4CCOCC4)cccc3on2c(=O)c1O.N#Cc1c(F)cccc1N1CCOCC1.Nc1noc2cccc(N3CCOCC3)c12.
What is the InChIKey of 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine?
The InChIKey is FJBYPLYMIKNTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6.C11H11FN2O.C11H13N3O2/c1-23-16(22)12-13(20)15(21)19-14(17-12)11-9(3-2-4-10(11)25-19)18-5-7-24-8-6-18;12-10-2-1-3-11(9(10)8-13)14-4-6-15-7-5-14;12-11-10-8(14-4-6-15-7-5-14)2-1-3-9(10)16-13-11/h2-4,20H,5-8H2,1H3;1-3H,4-7H2;1-3H,4-7H2,(H2,12,13).
What are the key properties of 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine?
2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine has a molecular weight of 770.77 g/mol, XLogP of 3.55, 4 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-morpholin-4-ylbenzonitrile;methyl 3-hydroxy-10-morpholin-4-yl-4-oxopyrimido[1,2-b][1,2]benzoxazole-2-carboxylate;4-morpholin-4-yl-1,2-benzoxazol-3-amine is sourced from PubChem (CID 158047513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).