6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C28H19ClFN7O2 — CID 167536046

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167536046) has the molecular formula C28H19ClFN7O2 and a molecular weight of 539.96 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167536046
• Molecular Formula: C28H19ClFN7O2
• Molecular Weight: 539.96 g/mol
• Exact Mass: 539.13
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C28H19ClFN7O2/c1-13-17-4-2-14(7-25(17)39-33-13)19-11-22(32-28(19)30)27-21-10-20(21)24-6-15(8-26(38)37(24)27)18-9-16(29)3-5-23(18)36-12-31-34-35-36/h2-9,12,20-21,27H,10-11H2,1H3
• InChIKey: NVUIXDDMBQDSPC-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 103.99 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.96
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
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 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167536046) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Cc1noc2cc(C3=C(F)N=C(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)C3)ccc12.

What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is NVUIXDDMBQDSPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19ClFN7O2/c1-13-17-4-2-14(7-25(17)39-33-13)19-11-22(32-28(19)30)27-21-10-20(21)24-6-15(8-26(38)37(24)27)18-9-16(29)3-5-23(18)36-12-31-34-35-36/h2-9,12,20-21,27H,10-11H2,1H3.

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 539.96 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(3-methyl-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167536046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).