N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide

C29H33FN6O6 — CID 170167068

About N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide

N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide (PubChem CID 170167068) has the molecular formula C29H33FN6O6 and a molecular weight of 580.62 g/mol. Its IUPAC name is N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide
• PubChem CID: 170167068
• Molecular Formula: C29H33FN6O6
• Molecular Weight: 580.62 g/mol
• Exact Mass: 580.24
• IUPAC Name: N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide
• SMILES: CC(C)(C)C(NC(=O)c1cnco1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)C[C@@H]1Oc3ccc(F)cc3NC1=O)C2(C)C
• InChI: InChI=1S/C29H33FN6O6/c1-28(2,3)23(35-25(38)20-11-32-13-41-20)27(40)36-12-16-21(29(16,4)5)22(36)26(39)33-15(10-31)9-19-24(37)34-17-8-14(30)6-7-18(17)42-19/h6-8,11,13,15-16,19,21-23H,9,12H2,1-5H3,(H,33,39)(H,34,37)(H,35,38)/t15?,16-,19-,21-,22-,23?/m0/s1
• InChIKey: KYWVEPCXMCBOSO-QNKHHXAJSA-N
• XLogP: 2.24
• TPSA: 166.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.62
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide?

The IUPAC name of N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide (CID 170167068) is N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide.

What is the SMILES notation for N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide?

The canonical SMILES for N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide is CC(C)(C)C(NC(=O)c1cnco1)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C#N)C[C@@H]1Oc3ccc(F)cc3NC1=O)C2(C)C.

What is the InChIKey of N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide?

The InChIKey is KYWVEPCXMCBOSO-QNKHHXAJSA-N. The full InChI is InChI=1S/C29H33FN6O6/c1-28(2,3)23(35-25(38)20-11-32-13-41-20)27(40)36-12-16-21(29(16,4)5)22(36)26(39)33-15(10-31)9-19-24(37)34-17-8-14(30)6-7-18(17)42-19/h6-8,11,13,15-16,19,21-23H,9,12H2,1-5H3,(H,33,39)(H,34,37)(H,35,38)/t15?,16-,19-,21-,22-,23?/m0/s1.

What are the key properties of N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide?

N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide has a molecular weight of 580.62 g/mol, XLogP of 2.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(1R,2S,5S)-2-[[1-cyano-2-[(2S)-6-fluoro-3-oxo-4H-1,4-benzoxazin-2-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 170167068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).