(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

C107H99Cl6F2N21O14 — CID 167680175

About (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (PubChem CID 167680175) has the molecular formula C107H99Cl6F2N21O14 and a molecular weight of 2153.82 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.

Molecular Properties

• Compound Name: (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
• PubChem CID: 167680175
• Molecular Formula: C107H99Cl6F2N21O14
• Molecular Weight: 2153.82 g/mol
• Exact Mass: 2149.58
• IUPAC Name: (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane
• SMILES: C.C.C.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]5c5cc(-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]5c5cc(-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]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C38H34Cl2FN7O6.C38H35Cl2N7O6.C28H18Cl2FN7O2.3CH4/c1-37(2,3)52-35(50)48(36(51)53-38(4,5)6)34-21-9-7-18(12-29(21)54-44-34)23-16-26(42-33(23)41)32-25-15-24(25)28-11-19(13-31(49)47(28)32)22-14-20(39)8-10-27(22)46-17-30(40)43-45-46;1-37(2,3)51-35(49)47(36(50)52-38(4,5)6)34-23-9-7-19(13-30(23)53-43-34)21-11-27(41-17-21)33-26-16-25(26)29-12-20(14-32(48)46(29)33)24-15-22(39)8-10-28(24)45-18-31(40)42-44-45;29-14-2-4-21(37-11-24(30)34-36-37)16(8-14)13-5-22-18-9-19(18)26(38(22)25(39)7-13)20-10-17(27(31)33-20)12-1-3-15-23(6-12)40-35-28(15)32;;;/h7-14,17,24-25,32H,15-16H2,1-6H3;7-10,12-15,17-18,25-26,33H,11,16H2,1-6H3;1-8,11,18-19,26H,9-10H2,(H2,32,35);3*1H4/t24-,25+,32+;25-,26+,33+;18-,19+,26+;;;/m111.../s1
• InChIKey: VKMMNMNSZNEURT-ZKBQZFLCSA-N
• XLogP: 25.70
• TPSA: 411.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 14
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.82
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

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 (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?

The IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane (CID 167680175) is (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane.

What is the SMILES notation for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?

The canonical SMILES for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is C.C.C.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]5c5cc(-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]5c5cc(-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]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?

The InChIKey is VKMMNMNSZNEURT-ZKBQZFLCSA-N. The full InChI is InChI=1S/C38H34Cl2FN7O6.C38H35Cl2N7O6.C28H18Cl2FN7O2.3CH4/c1-37(2,3)52-35(50)48(36(51)53-38(4,5)6)34-21-9-7-18(12-29(21)54-44-34)23-16-26(42-33(23)41)32-25-15-24(25)28-11-19(13-31(49)47(28)32)22-14-20(39)8-10-27(22)46-17-30(40)43-45-46;1-37(2,3)51-35(49)47(36(50)52-38(4,5)6)34-23-9-7-19(13-30(23)53-43-34)21-11-27(41-17-21)33-26-16-25(26)29-12-20(14-32(48)46(29)33)24-15-22(39)8-10-28(24)45-18-31(40)42-44-45;29-14-2-4-21(37-11-24(30)34-36-37)16(8-14)13-5-22-18-9-19(18)26(38(22)25(39)7-13)20-10-17(27(31)33-20)12-1-3-15-23(6-12)40-35-28(15)32;;;/h7-14,17,24-25,32H,15-16H2,1-6H3;7-10,12-15,17-18,25-26,33H,11,16H2,1-6H3;1-8,11,18-19,26H,9-10H2,(H2,32,35);3*1H4/t24-,25+,32+;25-,26+,33+;18-,19+,26+;;;/m111.../s1.

What are the key properties of (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane?

(1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane has a molecular weight of 2153.82 g/mol, XLogP of 25.70, 14 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-5-fluoro-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[2-[(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-4-oxo-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-2-yl]-3H-pyrrol-4-yl]-1,2-benzoxazol-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;methane is sourced from PubChem (CID 167680175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).