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

C29H22ClF3N8O — CID 167066806

IUPAC6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3)CCC(C(F)(F)F)N4)[nH]1)C1CC21
InChIInChI=1S/C29H22ClF3N8O/c30-17-3-5-23(40-13-35-38-39-40)18(10-17)16-8-24-19-11-20(19)27(41(24)26(42)9-16)28-34-12-22(37-28)15-1-4-21-14(7-15)2-6-25(36-21)29(31,32)33/h1,3-5,7-10,12-13,19-20,25,27,36H,2,6,11H2,(H,34,37)
InChIKeyYHKCAZICEXBBQM-UHFFFAOYSA-N
MW591.00 g/mol
LogP5.53
Rot. Bonds4

About 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (PubChem CID 167066806) has the molecular formula C29H22ClF3N8O and a molecular weight of 591.00 g/mol. Its IUPAC name is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
PubChem CID167066806
Molecular FormulaC29H22ClF3N8O
Molecular Weight591.00 g/mol
Exact Mass590.16
IUPAC Name6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one
SMILESO=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3)CCC(C(F)(F)F)N4)[nH]1)C1CC21
InChIInChI=1S/C29H22ClF3N8O/c30-17-3-5-23(40-13-35-38-39-40)18(10-17)16-8-24-19-11-20(19)27(41(24)26(42)9-16)28-34-12-22(37-28)15-1-4-21-14(7-15)2-6-25(36-21)29(31,32)33/h1,3-5,7-10,12-13,19-20,25,27,36H,2,6,11H2,(H,34,37)
InChIKeyYHKCAZICEXBBQM-UHFFFAOYSA-N
XLogP5.53
TPSA106.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.00
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one (CID 167066806) is 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is O=c1cc(-c2cc(Cl)ccc2-n2cnnn2)cc2n1C(c1ncc(-c3ccc4c(c3)CCC(C(F)(F)F)N4)[nH]1)C1CC21.
What is the InChIKey of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one?
The InChIKey is YHKCAZICEXBBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClF3N8O/c30-17-3-5-23(40-13-35-38-39-40)18(10-17)16-8-24-19-11-20(19)27(41(24)26(42)9-16)28-34-12-22(37-28)15-1-4-21-14(7-15)2-6-25(36-21)29(31,32)33/h1,3-5,7-10,12-13,19-20,25,27,36H,2,6,11H2,(H,34,37).
What are the key properties of 6-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-[5-[2-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one has a molecular weight of 591.00 g/mol, XLogP of 5.53, 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-(trifluoromethyl)-1,2,3,4-tetrahydroquinolin-6-yl]-1H-imidazol-2-yl]-1,1a,2,7b-tetrahydrocyclopropa[a]indolizin-4-one is sourced from PubChem (CID 167066806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).