2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C28H17ClF4N8O2 — CID 167222376

About 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167222376) has the molecular formula C28H17ClF4N8O2 and a molecular weight of 608.94 g/mol. Its IUPAC name is 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167222376
• Molecular Formula: C28H17ClF4N8O2
• Molecular Weight: 608.94 g/mol
• Exact Mass: 608.11
• IUPAC Name: 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1noc2cc(-c3nc(F)c(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12
• InChI: InChI=1S/C28H17ClF4N8O2/c29-13-2-4-18(40-10-21(37-39-40)28(31,32)33)15(8-13)12-5-19-16-9-17(16)24(41(19)22(42)7-12)23-25(30)36-27(35-23)11-1-3-14-20(6-11)43-38-26(14)34/h1-8,10,16-17,24H,9H2,(H2,34,38)(H,35,36)
• InChIKey: NYDQODXCETTZAR-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 133.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.94
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The IUPAC name of 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167222376) is 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(-c3nc(F)c(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(C(F)(F)F)nn6)cc(=O)n54)[nH]3)ccc12.

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

The InChIKey is NYDQODXCETTZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF4N8O2/c29-13-2-4-18(40-10-21(37-39-40)28(31,32)33)15(8-13)12-5-19-16-9-17(16)24(41(19)22(42)7-12)23-25(30)36-27(35-23)11-1-3-14-20(6-11)43-38-26(14)34/h1-8,10,16-17,24H,9H2,(H2,34,38)(H,35,36).

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

2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 608.94 g/mol, XLogP of 5.73, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(3-amino-1,2-benzoxazol-6-yl)-4-fluoro-1H-imidazol-5-yl]-6-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167222376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).