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

C28H19Cl2FN8O2 — CID 167067034

IUPAC6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCNc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C28H19Cl2FN8O2/c1-32-27-15-4-2-12(7-21(15)41-36-27)24-26(31)34-28(33-24)25-18-10-17(18)20-6-13(8-23(40)39(20)25)16-9-14(29)3-5-19(16)38-11-22(30)35-37-38/h2-9,11,17-18,25H,10H2,1H3,(H,32,36)(H,33,34)
InChIKeyCIYUDOBQYOBFMT-UHFFFAOYSA-N
MW589.42 g/mol
LogP5.82
Rot. Bonds5

About 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-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-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167067034) has the molecular formula C28H19Cl2FN8O2 and a molecular weight of 589.42 g/mol. Its IUPAC name is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167067034
Molecular FormulaC28H19Cl2FN8O2
Molecular Weight589.42 g/mol
Exact Mass588.10
IUPAC Name6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESCNc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C28H19Cl2FN8O2/c1-32-27-15-4-2-12(7-21(15)41-36-27)24-26(31)34-28(33-24)25-18-10-17(18)20-6-13(8-23(40)39(20)25)16-9-14(29)3-5-19(16)38-11-22(30)35-37-38/h2-9,11,17-18,25H,10H2,1H3,(H,32,36)(H,33,34)
InChIKeyCIYUDOBQYOBFMT-UHFFFAOYSA-N
XLogP5.82
TPSA119.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.42
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-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-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167067034) is 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-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-[3-(methylamino)-1,2-benzoxazol-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-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is CNc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12.
What is the InChIKey of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is CIYUDOBQYOBFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19Cl2FN8O2/c1-32-27-15-4-2-12(7-21(15)41-36-27)24-26(31)34-28(33-24)25-18-10-17(18)20-6-13(8-23(40)39(20)25)16-9-14(29)3-5-19(16)38-11-22(30)35-37-38/h2-9,11,17-18,25H,10H2,1H3,(H,32,36)(H,33,34).
What are the key properties of 6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-2-[5-fluoro-4-[3-(methylamino)-1,2-benzoxazol-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-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 589.42 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-[3-(methylamino)-1,2-benzoxazol-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167067034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).