6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C28H20ClFN8O2 — CID 167627406

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167627406) has the molecular formula C28H20ClFN8O2 and a molecular weight of 554.97 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-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-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167627406
• Molecular Formula: C28H20ClFN8O2
• Molecular Weight: 554.97 g/mol
• Exact Mass: 554.14
• IUPAC Name: 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: C=C1Nc2ccc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)cc2CO1
• InChI: InChI=1S/C28H20ClFN8O2/c1-13-32-21-4-2-14(6-16(21)11-40-13)25-27(30)34-28(33-25)26-20-10-19(20)23-7-15(8-24(39)38(23)26)18-9-17(29)3-5-22(18)37-12-31-35-36-37/h2-9,12,19-20,26,32H,1,10-11H2,(H,33,34)
• InChIKey: OBBJRHBYMIMQCS-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 115.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.97
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-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-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167627406) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-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-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-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-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is C=C1Nc2ccc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]c3F)cc2CO1.

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

The InChIKey is OBBJRHBYMIMQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20ClFN8O2/c1-13-32-21-4-2-14(6-16(21)11-40-13)25-27(30)34-28(33-25)26-20-10-19(20)23-7-15(8-24(39)38(23)26)18-9-17(29)3-5-22(18)37-12-31-35-36-37/h2-9,12,19-20,26,32H,1,10-11H2,(H,33,34).

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

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-fluoro-4-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 554.97 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 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-(2-methylidene-1,4-dihydro-3,1-benzoxazin-6-yl)-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167627406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).