6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one

C26H21ClFN9O2 — CID 169082546

IUPAC6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc21
InChIInChI=1S/C26H21ClFN9O2/c1-35-19-5-2-13(9-17(19)32-26(35)39)18-11-29-25(31-18)21-6-3-15-8-14(10-22(38)37(15)21)23-20(36-12-30-33-34-36)7-4-16(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,29,31)(H,32,39)/t15-,21+/m1/s1
InChIKeyVFZKDTFVYOOMHI-VFNWGFHPSA-N
MW545.97 g/mol
LogP3.54
Rot. Bonds4

About 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one

6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one (PubChem CID 169082546) has the molecular formula C26H21ClFN9O2 and a molecular weight of 545.97 g/mol. Its IUPAC name is 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one
PubChem CID169082546
Molecular FormulaC26H21ClFN9O2
Molecular Weight545.97 g/mol
Exact Mass545.15
IUPAC Name6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one
SMILESCn1c(=O)[nH]c2cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc21
InChIInChI=1S/C26H21ClFN9O2/c1-35-19-5-2-13(9-17(19)32-26(35)39)18-11-29-25(31-18)21-6-3-15-8-14(10-22(38)37(15)21)23-20(36-12-30-33-34-36)7-4-16(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,29,31)(H,32,39)/t15-,21+/m1/s1
InChIKeyVFZKDTFVYOOMHI-VFNWGFHPSA-N
XLogP3.54
TPSA130.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The IUPAC name of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one (CID 169082546) is 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one.
What is the SMILES notation for 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The canonical SMILES for 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one is Cn1c(=O)[nH]c2cc(-c3cnc([C@@H]4CC[C@@H]5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc21.
What is the InChIKey of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
The InChIKey is VFZKDTFVYOOMHI-VFNWGFHPSA-N. The full InChI is InChI=1S/C26H21ClFN9O2/c1-35-19-5-2-13(9-17(19)32-26(35)39)18-11-29-25(31-18)21-6-3-15-8-14(10-22(38)37(15)21)23-20(36-12-30-33-34-36)7-4-16(27)24(23)28/h2,4-5,7,9-12,15,21H,3,6,8H2,1H3,(H,29,31)(H,32,39)/t15-,21+/m1/s1.
What are the key properties of 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one?
6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one has a molecular weight of 545.97 g/mol, XLogP of 3.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-5-oxo-2,3,8,8a-tetrahydro-1H-indolizin-3-yl]-1H-imidazol-5-yl]-3-methyl-1H-benzimidazol-2-one is sourced from PubChem (CID 169082546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).