6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

C29H18ClF3N8O2 — CID 167066667

IUPAC6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1[nH]c2ccc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cc2cc1C(F)(F)F
InChIInChI=1S/C29H18ClF3N8O2/c30-16-2-4-23(40-12-35-38-39-40)17(9-16)14-7-24-18-10-19(18)26(41(24)25(42)8-14)27-34-11-22(36-27)13-1-3-21-15(5-13)6-20(28(43)37-21)29(31,32)33/h1-9,11-12,18-19,26H,10H2,(H,34,36)(H,37,43)
InChIKeyYRTGZCUGEOSOMU-UHFFFAOYSA-N
MW602.96 g/mol
LogP5.10
Rot. Bonds4

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one

6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066667) has the molecular formula C29H18ClF3N8O2 and a molecular weight of 602.96 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one.

Molecular Properties

Compound Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167066667
Molecular FormulaC29H18ClF3N8O2
Molecular Weight602.96 g/mol
Exact Mass602.12
IUPAC Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1[nH]c2ccc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cc2cc1C(F)(F)F
InChIInChI=1S/C29H18ClF3N8O2/c30-16-2-4-23(40-12-35-38-39-40)17(9-16)14-7-24-18-10-19(18)26(41(24)25(42)8-14)27-34-11-22(36-27)13-1-3-21-15(5-13)6-20(28(43)37-21)29(31,32)33/h1-9,11-12,18-19,26H,10H2,(H,34,36)(H,37,43)
InChIKeyYRTGZCUGEOSOMU-UHFFFAOYSA-N
XLogP5.10
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-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-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The IUPAC name of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066667) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-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-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The canonical SMILES for 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1[nH]c2ccc(-c3cnc(C4C5CC5c5cc(-c6cc(Cl)ccc6-n6cnnn6)cc(=O)n54)[nH]3)cc2cc1C(F)(F)F.
What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is YRTGZCUGEOSOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF3N8O2/c30-16-2-4-23(40-12-35-38-39-40)17(9-16)14-7-24-18-10-19(18)26(41(24)25(42)8-14)27-34-11-22(36-27)13-1-3-21-15(5-13)6-20(28(43)37-21)29(31,32)33/h1-9,11-12,18-19,26H,10H2,(H,34,36)(H,37,43).
What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 602.96 g/mol, XLogP of 5.10, 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-(tetrazol-1-yl)phenyl]-2-[5-[2-oxo-3-(trifluoromethyl)-1H-quinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167066667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).