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

C101H84Cl6F2N24O14 — CID 167707199

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

(2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 167707199) has the molecular formula C101H84Cl6F2N24O14 and a molecular weight of 2108.65 g/mol. Its IUPAC name is (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 167707199
• Molecular Formula: C101H84Cl6F2N24O14
• Molecular Weight: 2108.65 g/mol
• Exact Mass: 2104.47
• IUPAC Name: (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-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.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(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.C37H34Cl2N8O6.C27H17Cl2FN8O2/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;1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-28(21)53-43-33)19-11-26(40-16-19)31-22-14-23(22)32-41-25(15-30(48)46(31)32)24-13-20(38)8-10-27(24)45-17-29(39)42-44-45;28-12-2-4-20(37-10-22(29)34-36-37)17(6-12)18-9-23(39)38-24(15-7-16(15)27(38)33-18)19-8-14(25(30)32-19)11-1-3-13-21(5-11)40-35-26(13)31/h7-12,15-16,21-22,30H,13-14H2,1-6H3;7-10,12-13,15-17,22-23,31H,11,14H2,1-6H3;1-6,9-10,15-16,24H,7-8H2,(H2,31,35)/t21-,22+,30-;22-,23+,31-;15-,16+,24-/m000/s1
• InChIKey: ZGTRUDHXAWXYRJ-ZRNHTJEMSA-N
• XLogP: 21.98
• TPSA: 449.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 14
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2108.65
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 167707199) is (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

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

The canonical SMILES for (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-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.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1noc2cc(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5nc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.Nc1noc2cc(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 (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is ZGTRUDHXAWXYRJ-ZRNHTJEMSA-N. The full InChI is InChI=1S/C37H33Cl2FN8O6.C37H34Cl2N8O6.C27H17Cl2FN8O2/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;1-36(2,3)51-34(49)47(35(50)52-37(4,5)6)33-21-9-7-18(12-28(21)53-43-33)19-11-26(40-16-19)31-22-14-23(22)32-41-25(15-30(48)46(31)32)24-13-20(38)8-10-27(24)45-17-29(39)42-44-45;28-12-2-4-20(37-10-22(29)34-36-37)17(6-12)18-9-23(39)38-24(15-7-16(15)27(38)33-18)19-8-14(25(30)32-19)11-1-3-13-21(5-11)40-35-26(13)31/h7-12,15-16,21-22,30H,13-14H2,1-6H3;7-10,12-13,15-17,22-23,31H,11,14H2,1-6H3;1-6,9-10,15-16,24H,7-8H2,(H2,31,35)/t21-,22+,30-;22-,23+,31-;15-,16+,24-/m000/s1.

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

(2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 2108.65 g/mol, XLogP of 21.98, 14 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-5-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-9-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-6,10-diazatricyclo[4.4.0.02,4]deca-1(10),8-dien-7-one;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]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 167707199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).