N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane

C31H40FN5O5 — CID 177200565

About N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane

N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane (PubChem CID 177200565) has the molecular formula C31H40FN5O5 and a molecular weight of 581.69 g/mol. Its IUPAC name is N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane.

Molecular Properties

• Compound Name: N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane
• PubChem CID: 177200565
• Molecular Formula: C31H40FN5O5
• Molecular Weight: 581.69 g/mol
• Exact Mass: 581.30
• IUPAC Name: N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane
• SMILES: CC.N#CC(Cc1ccc(-c2ccc3oc(=O)n(CCN4CCOCC4)c3c2)cc1F)NC(=O)C1CNCCCCO1
• InChI: InChI=1S/C29H34FN5O5.C2H6/c30-24-16-20(3-4-22(24)15-23(18-31)33-28(36)27-19-32-7-1-2-12-39-27)21-5-6-26-25(17-21)35(29(37)40-26)9-8-34-10-13-38-14-11-34;1-2/h3-6,16-17,23,27,32H,1-2,7-15,19H2,(H,33,36);1-2H3
• InChIKey: NTOBZPFESKBNFX-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 121.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.69
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane?

The IUPAC name of N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane (CID 177200565) is N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane.

What is the SMILES notation for N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane?

The canonical SMILES for N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane is CC.N#CC(Cc1ccc(-c2ccc3oc(=O)n(CCN4CCOCC4)c3c2)cc1F)NC(=O)C1CNCCCCO1.

What is the InChIKey of N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane?

The InChIKey is NTOBZPFESKBNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O5.C2H6/c30-24-16-20(3-4-22(24)15-23(18-31)33-28(36)27-19-32-7-1-2-12-39-27)21-5-6-26-25(17-21)35(29(37)40-26)9-8-34-10-13-38-14-11-34;1-2/h3-6,16-17,23,27,32H,1-2,7-15,19H2,(H,33,36);1-2H3.

What are the key properties of N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane?

N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane has a molecular weight of 581.69 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-cyano-2-[2-fluoro-4-[3-(2-morpholin-4-ylethyl)-2-oxo-1,3-benzoxazol-5-yl]phenyl]ethyl]-1,4-oxazocane-2-carboxamide;ethane is sourced from PubChem (CID 177200565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).