(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H31F4N5O5 — CID 169194245

About (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 169194245) has the molecular formula C27H31F4N5O5 and a molecular weight of 581.57 g/mol. Its IUPAC name is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 169194245
• Molecular Formula: C27H31F4N5O5
• Molecular Weight: 581.57 g/mol
• Exact Mass: 581.23
• IUPAC Name: (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)ccc3NC1=O)C2(C)C
• InChI: InChI=1S/C27H31F4N5O5/c1-25(2,3)20(35-24(40)27(29,30)31)23(39)36-11-14-18(26(14,4)5)19(36)22(38)33-13(10-32)9-17-21(37)34-15-7-6-12(28)8-16(15)41-17/h6-8,13-14,17-20H,9,11H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t13-,14-,17-,18-,19-,20+/m0/s1
• InChIKey: MYOSXFAHRSGFHN-XALOUDCRSA-N
• XLogP: 2.50
• TPSA: 140.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.57
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 169194245) is (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1Oc3cc(F)ccc3NC1=O)C2(C)C.

What is the InChIKey of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MYOSXFAHRSGFHN-XALOUDCRSA-N. The full InChI is InChI=1S/C27H31F4N5O5/c1-25(2,3)20(35-24(40)27(29,30)31)23(39)36-11-14-18(26(14,4)5)19(36)22(38)33-13(10-32)9-17-21(37)34-15-7-6-12(28)8-16(15)41-17/h6-8,13-14,17-20H,9,11H2,1-5H3,(H,33,38)(H,34,37)(H,35,40)/t13-,14-,17-,18-,19-,20+/m0/s1.

What are the key properties of (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 581.57 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[(1S)-1-cyano-2-[(2S)-7-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 169194245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).