6-[5-chloro-2-(4-chlorotriazol-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

C29H20Cl2FN7O2 — CID 167627408

About 6-[5-chloro-2-(4-chlorotriazol-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-(4-chlorotriazol-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 167627408) has the molecular formula C29H20Cl2FN7O2 and a molecular weight of 588.43 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-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-(4-chlorotriazol-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: 167627408
• Molecular Formula: C29H20Cl2FN7O2
• Molecular Weight: 588.43 g/mol
• Exact Mass: 587.10
• IUPAC Name: 6-[5-chloro-2-(4-chlorotriazol-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-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)cc2CO1
• InChI: InChI=1S/C29H20Cl2FN7O2/c1-13-33-21-4-2-14(6-16(21)12-41-13)26-28(32)35-29(34-26)27-20-10-19(20)23-7-15(8-25(40)39(23)27)18-9-17(30)3-5-22(18)38-11-24(31)36-37-38/h2-9,11,19-20,27,33H,1,10,12H2,(H,34,35)
• InChIKey: YFBBUIBFHRWHMW-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 102.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.43
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-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-(4-chlorotriazol-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 167627408) is 6-[5-chloro-2-(4-chlorotriazol-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-(4-chlorotriazol-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-(4-chlorotriazol-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-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)cc2CO1.

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

What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-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-(4-chlorotriazol-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 588.43 g/mol, XLogP of 6.05, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-chloro-2-(4-chlorotriazol-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 167627408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).