tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

C30H35FN4O5 — CID 123147038

About tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate

tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (PubChem CID 123147038) has the molecular formula C30H35FN4O5 and a molecular weight of 550.63 g/mol. Its IUPAC name is tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
• PubChem CID: 123147038
• Molecular Formula: C30H35FN4O5
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.26
• IUPAC Name: tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate
• SMILES: CC1C2C3CC(C12)N(C(=O)OC(C)(C)C)C3C(=O)NC(N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1F
• InChI: InChI=1S/C30H35FN4O5/c1-14-24-18-13-21(25(14)24)35(29(38)40-30(2,3)4)26(18)27(36)33-23(32)12-17-7-6-15(10-19(17)31)16-8-9-22-20(11-16)34(5)28(37)39-22/h6-11,14,18,21,23-26H,12-13,32H2,1-5H3,(H,33,36)
• InChIKey: FZDRSVODPWUIMN-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 119.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?

The IUPAC name of tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate (CID 123147038) is tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate.

What is the SMILES notation for tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?

The canonical SMILES for tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is CC1C2C3CC(C12)N(C(=O)OC(C)(C)C)C3C(=O)NC(N)Cc1ccc(-c2ccc3oc(=O)n(C)c3c2)cc1F.

What is the InChIKey of tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?

The InChIKey is FZDRSVODPWUIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O5/c1-14-24-18-13-21(25(14)24)35(29(38)40-30(2,3)4)26(18)27(36)33-23(32)12-17-7-6-15(10-19(17)31)16-8-9-22-20(11-16)34(5)28(37)39-22/h6-11,14,18,21,23-26H,12-13,32H2,1-5H3,(H,33,36).

What are the key properties of tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate?

tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[[1-amino-2-[2-fluoro-4-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)phenyl]ethyl]carbamoyl]-3-methyl-6-azatricyclo[3.2.1.02,4]octane-6-carboxylate is sourced from PubChem (CID 123147038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).