1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine

C30H38FN3O2 — CID 101133612

IUPAC1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNC(c2nc(Cc3ccccc3)c(N3CCOCC3)o2)C2CCCCCCC2)cc1
InChIInChI=1S/C30H38FN3O2/c31-26-15-13-24(14-16-26)22-32-28(25-11-7-2-1-3-8-12-25)29-33-27(21-23-9-5-4-6-10-23)30(36-29)34-17-19-35-20-18-34/h4-6,9-10,13-16,25,28,32H,1-3,7-8,11-12,17-22H2
InChIKeyXYKJAEQCVQJONM-UHFFFAOYSA-N
MW491.65 g/mol
LogP6.43
Rot. Bonds8

About 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine

1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine (PubChem CID 101133612) has the molecular formula C30H38FN3O2 and a molecular weight of 491.65 g/mol. Its IUPAC name is 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine
PubChem CID101133612
Molecular FormulaC30H38FN3O2
Molecular Weight491.65 g/mol
Exact Mass491.29
IUPAC Name1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine
SMILESFc1ccc(CNC(c2nc(Cc3ccccc3)c(N3CCOCC3)o2)C2CCCCCCC2)cc1
InChIInChI=1S/C30H38FN3O2/c31-26-15-13-24(14-16-26)22-32-28(25-11-7-2-1-3-8-12-25)29-33-27(21-23-9-5-4-6-10-23)30(36-29)34-17-19-35-20-18-34/h4-6,9-10,13-16,25,28,32H,1-3,7-8,11-12,17-22H2
InChIKeyXYKJAEQCVQJONM-UHFFFAOYSA-N
XLogP6.43
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine?
The IUPAC name of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine (CID 101133612) is 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine is Fc1ccc(CNC(c2nc(Cc3ccccc3)c(N3CCOCC3)o2)C2CCCCCCC2)cc1.
What is the InChIKey of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine?
The InChIKey is XYKJAEQCVQJONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN3O2/c31-26-15-13-24(14-16-26)22-32-28(25-11-7-2-1-3-8-12-25)29-33-27(21-23-9-5-4-6-10-23)30(36-29)34-17-19-35-20-18-34/h4-6,9-10,13-16,25,28,32H,1-3,7-8,11-12,17-22H2.
What are the key properties of 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine?
1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine has a molecular weight of 491.65 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzyl-5-morpholin-4-yl-1,3-oxazol-2-yl)-1-cyclooctyl-N-[(4-fluorophenyl)methyl]methanamine is sourced from PubChem (CID 101133612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).