tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C37H33Cl2FN8O6 — CID 167707201

About tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167707201) has the molecular formula C37H33Cl2FN8O6 and a molecular weight of 775.62 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 167707201
• Molecular Formula: C37H33Cl2FN8O6
• Molecular Weight: 775.62 g/mol
• Exact Mass: 774.19
• IUPAC Name: tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C37H33Cl2FN8O6/c1-36(2,3)52-34(50)48(35(51)53-37(4,5)6)33-19-9-7-17(11-27(19)54-44-33)20-14-25(41-31(20)40)30-21-13-22(21)32-42-24(15-29(49)47(30)32)23-12-18(38)8-10-26(23)46-16-28(39)43-45-46/h7-12,15-16,21-22,30H,13-14H2,1-6H3/t21-,22+,30-/m0/s1
• InChIKey: QYGZZZWSGVLRHE-ZQLNOWDWSA-N
• XLogP: 8.46
• TPSA: 159.83 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	775.62
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167707201) is tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=C(F)N=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is QYGZZZWSGVLRHE-ZQLNOWDWSA-N. The full InChI is InChI=1S/C37H33Cl2FN8O6/c1-36(2,3)52-34(50)48(35(51)53-37(4,5)6)33-19-9-7-17(11-27(19)54-44-33)20-14-25(41-31(20)40)30-21-13-22(21)32-42-24(15-29(49)47(30)32)23-12-18(38)8-10-26(23)46-16-28(39)43-45-46/h7-12,15-16,21-22,30H,13-14H2,1-6H3/t21-,22+,30-/m0/s1.

What are the key properties of tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 775.62 g/mol, XLogP of 8.46, 5 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[2-[(2R,4S,5S)-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-7-oxo-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-5-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).