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

C28H18Cl2FN7O2 — CID 167537070

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

(1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167537070) has the molecular formula C28H18Cl2FN7O2 and a molecular weight of 574.40 g/mol. Its IUPAC name is (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

• Compound Name: (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• PubChem CID: 167537070
• Molecular Formula: C28H18Cl2FN7O2
• Molecular Weight: 574.40 g/mol
• Exact Mass: 573.09
• IUPAC Name: (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
• SMILES: Nc1noc2c(F)c(C3=CN=C([C@@H]4[C@H]5C[C@H]5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)C3)ccc12
• InChI: InChI=1S/C28H18Cl2FN7O2/c29-14-1-4-21(37-11-23(30)34-36-37)17(8-14)12-6-22-18-9-19(18)26(38(22)24(39)7-12)20-5-13(10-33-20)15-2-3-16-27(25(15)31)40-35-28(16)32/h1-4,6-8,10-11,18-19,26H,5,9H2,(H2,32,35)/t18-,19+,26+/m1/s1
• InChIKey: ARSAJLYJIMZIOM-MVYHEMRASA-N
• XLogP: 5.81
• TPSA: 117.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.40
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167537070) is (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

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

The canonical SMILES for (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2c(F)c(C3=CN=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)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?

The InChIKey is ARSAJLYJIMZIOM-MVYHEMRASA-N. The full InChI is InChI=1S/C28H18Cl2FN7O2/c29-14-1-4-21(37-11-23(30)34-36-37)17(8-14)12-6-22-18-9-19(18)26(38(22)24(39)7-12)20-5-13(10-33-20)15-2-3-16-27(25(15)31)40-35-28(16)32/h1-4,6-8,10-11,18-19,26H,5,9H2,(H2,32,35)/t18-,19+,26+/m1/s1.

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

(1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 574.40 g/mol, XLogP of 5.81, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,2S,7bR)-2-[4-(3-amino-7-fluoro-1,2-benzoxazol-6-yl)-3H-pyrrol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167537070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).