(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C29H20Cl2FN7O2 — CID 167701768

About (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167701768) has the molecular formula C29H20Cl2FN7O2 and a molecular weight of 588.43 g/mol. Its IUPAC name is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167701768
• Molecular Formula: C29H20Cl2FN7O2
• Molecular Weight: 588.43 g/mol
• Exact Mass: 587.10
• IUPAC Name: (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: CNc1noc2cc(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/C29H20Cl2FN7O2/c1-33-29-16-4-2-13(7-24(16)41-36-29)18-11-21(34-28(18)32)27-20-10-19(20)23-6-14(8-26(40)39(23)27)17-9-15(30)3-5-22(17)38-12-25(31)35-37-38/h2-9,12,19-20,27H,10-11H2,1H3,(H,33,36)/t19-,20+,27+/m1/s1
• InChIKey: YMNYFQQUDOZBSZ-JVAFGIKQSA-N
• XLogP: 6.43
• TPSA: 103.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167701768) is (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

What is the SMILES notation for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The canonical SMILES for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is CNc1noc2cc(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)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is YMNYFQQUDOZBSZ-JVAFGIKQSA-N. The full InChI is InChI=1S/C29H20Cl2FN7O2/c1-33-29-16-4-2-13(7-24(16)41-36-29)18-11-21(34-28(18)32)27-20-10-19(20)23-6-14(8-26(40)39(23)27)17-9-15(30)3-5-22(17)38-12-25(31)35-37-38/h2-9,12,19-20,27H,10-11H2,1H3,(H,33,36)/t19-,20+,27+/m1/s1.

What are the key properties of (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

(1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 588.43 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167701768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).