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

C27H17Cl2FN8O2 — CID 167066517

IUPAC2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C27H17Cl2FN8O2/c28-13-2-4-18(37-10-21(29)34-36-37)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-32-23(25(30)33-27)11-1-3-14-20(6-11)40-35-26(14)31/h1-8,10,16-17,24H,9H2,(H2,31,35)(H,32,33)
InChIKeyLLGNPTIFJIQWJI-UHFFFAOYSA-N
MW575.39 g/mol
LogP5.36
Rot. Bonds4

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

2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066517) has the molecular formula C27H17Cl2FN8O2 and a molecular weight of 575.39 g/mol. Its IUPAC name is 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167066517
Molecular FormulaC27H17Cl2FN8O2
Molecular Weight575.39 g/mol
Exact Mass574.08
IUPAC Name2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESNc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12
InChIInChI=1S/C27H17Cl2FN8O2/c28-13-2-4-18(37-10-21(29)34-36-37)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-32-23(25(30)33-27)11-1-3-14-20(6-11)40-35-26(14)31/h1-8,10,16-17,24H,9H2,(H2,31,35)(H,32,33)
InChIKeyLLGNPTIFJIQWJI-UHFFFAOYSA-N
XLogP5.36
TPSA133.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.39
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

CID 162684673
CID 162684673
CID 169058626
CID 169058626
CID 164001336
CID 164001336
CID 166047798
CID 166047798
CID 167066523
CID 167066523
CID 167066545
CID 167066545
CID 167066644
CID 167066644
CID 167066732
CID 167066732
CID 167066882
CID 167066882
CID 167066885
CID 167066885
CID 167066910
CID 167066910
CID 167066933
CID 167066933

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066517) is 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-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 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is Nc1noc2cc(-c3nc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cc(Cl)nn6)cc(=O)n54)[nH]c3F)ccc12.
What is the InChIKey of 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is LLGNPTIFJIQWJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17Cl2FN8O2/c28-13-2-4-18(37-10-21(29)34-36-37)15(8-13)12-5-19-16-9-17(16)24(38(19)22(39)7-12)27-32-23(25(30)33-27)11-1-3-14-20(6-11)40-35-26(14)31/h1-8,10,16-17,24H,9H2,(H2,31,35)(H,32,33).
What are the key properties of 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-2-yl]-6-[5-chloro-2-(4-chlorotriazol-1-yl)phenyl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-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 575.39 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-1,2-benzoxazol-6-yl)-5-fluoro-1H-imidazol-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 167066517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).