[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate

C27H27FN4O4 — CID 69125043

IUPAC[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
SMILESCN(CCN1CCOCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1
InChIInChI=1S/C27H27FN4O4/c1-31(12-13-32-14-16-34-17-15-32)26-30-24-18-22(8-11-25(24)36-26)29-27(33)35-23-9-4-20(5-10-23)19-2-6-21(28)7-3-19/h2-11,18H,12-17H2,1H3,(H,29,33)
InChIKeyVMGUQZJEUYIUPK-UHFFFAOYSA-N
MW490.54 g/mol
LogP5.01
Rot. Bonds7

About [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate

[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate (PubChem CID 69125043) has the molecular formula C27H27FN4O4 and a molecular weight of 490.54 g/mol. Its IUPAC name is [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
PubChem CID69125043
Molecular FormulaC27H27FN4O4
Molecular Weight490.54 g/mol
Exact Mass490.20
IUPAC Name[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate
SMILESCN(CCN1CCOCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1
InChIInChI=1S/C27H27FN4O4/c1-31(12-13-32-14-16-34-17-15-32)26-30-24-18-22(8-11-25(24)36-26)29-27(33)35-23-9-4-20(5-10-23)19-2-6-21(28)7-3-19/h2-11,18H,12-17H2,1H3,(H,29,33)
InChIKeyVMGUQZJEUYIUPK-UHFFFAOYSA-N
XLogP5.01
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The IUPAC name of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate (CID 69125043) is [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate.
What is the SMILES notation for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The canonical SMILES for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate is CN(CCN1CCOCC1)c1nc2cc(NC(=O)Oc3ccc(-c4ccc(F)cc4)cc3)ccc2o1.
What is the InChIKey of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
The InChIKey is VMGUQZJEUYIUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O4/c1-31(12-13-32-14-16-34-17-15-32)26-30-24-18-22(8-11-25(24)36-26)29-27(33)35-23-9-4-20(5-10-23)19-2-6-21(28)7-3-19/h2-11,18H,12-17H2,1H3,(H,29,33).
What are the key properties of [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate?
[4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate has a molecular weight of 490.54 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)phenyl] N-[2-[methyl(2-morpholin-4-ylethyl)amino]-1,3-benzoxazol-5-yl]carbamate is sourced from PubChem (CID 69125043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).