N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide

C22H30FN3O4 — CID 67357557

About N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide

N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67357557) has the molecular formula C22H30FN3O4 and a molecular weight of 419.50 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
• PubChem CID: 67357557
• Molecular Formula: C22H30FN3O4
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.22
• IUPAC Name: N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
• SMILES: C[C@@H]1CN(c2c(CO)cc3c(C(=O)NCC4CCCCC4)noc3c2F)C[C@H](C)O1
• InChI: InChI=1S/C22H30FN3O4/c1-13-10-26(11-14(2)29-13)20-16(12-27)8-17-19(25-30-21(17)18(20)23)22(28)24-9-15-6-4-3-5-7-15/h8,13-15,27H,3-7,9-12H2,1-2H3,(H,24,28)/t13-,14+
• InChIKey: UGWNKNGTTJRHNL-OKILXGFUSA-N
• XLogP: 3.38
• TPSA: 87.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?

The IUPAC name of N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide (CID 67357557) is N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide.

What is the SMILES notation for N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?

The canonical SMILES for N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is C[C@@H]1CN(c2c(CO)cc3c(C(=O)NCC4CCCCC4)noc3c2F)C[C@H](C)O1.

What is the InChIKey of N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?

The InChIKey is UGWNKNGTTJRHNL-OKILXGFUSA-N. The full InChI is InChI=1S/C22H30FN3O4/c1-13-10-26(11-14(2)29-13)20-16(12-27)8-17-19(25-30-21(17)18(20)23)22(28)24-9-15-6-4-3-5-7-15/h8,13-15,27H,3-7,9-12H2,1-2H3,(H,24,28)/t13-,14+.

What are the key properties of N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide?

N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyclohexylmethyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67357557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).