5-[2-[(3S)-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]-1,3-dihydroindol-2-one

C26H20ClFN8O2 — CID 169058528

IUPAC5-[2-[(3S)-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]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1
InChIInChI=1S/C26H20ClFN8O2/c27-17-3-6-20(35-12-30-33-34-35)24(25(17)28)15-8-16-2-5-21(36(16)23(38)10-15)26-29-11-19(32-26)13-1-4-18-14(7-13)9-22(37)31-18/h1,3-4,6-7,10-12,16,21H,2,5,8-9H2,(H,29,32)(H,31,37)/t16?,21-/m0/s1
InChIKeyVOGLCERUXSVOOF-MRNPHLECSA-N
MW530.95 g/mol
LogP3.86
Rot. Bonds4

About 5-[2-[(3S)-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]-1,3-dihydroindol-2-one

5-[2-[(3S)-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]-1,3-dihydroindol-2-one (PubChem CID 169058528) has the molecular formula C26H20ClFN8O2 and a molecular weight of 530.95 g/mol. Its IUPAC name is 5-[2-[(3S)-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]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name5-[2-[(3S)-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]-1,3-dihydroindol-2-one
PubChem CID169058528
Molecular FormulaC26H20ClFN8O2
Molecular Weight530.95 g/mol
Exact Mass530.14
IUPAC Name5-[2-[(3S)-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]-1,3-dihydroindol-2-one
SMILESO=C1Cc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1
InChIInChI=1S/C26H20ClFN8O2/c27-17-3-6-20(35-12-30-33-34-35)24(25(17)28)15-8-16-2-5-21(36(16)23(38)10-15)26-29-11-19(32-26)13-1-4-18-14(7-13)9-22(37)31-18/h1,3-4,6-7,10-12,16,21H,2,5,8-9H2,(H,29,32)(H,31,37)/t16?,21-/m0/s1
InChIKeyVOGLCERUXSVOOF-MRNPHLECSA-N
XLogP3.86
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.95
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[(3S)-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]-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(3S)-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]-1,3-dihydroindol-2-one?
The IUPAC name of 5-[2-[(3S)-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]-1,3-dihydroindol-2-one (CID 169058528) is 5-[2-[(3S)-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]-1,3-dihydroindol-2-one.
What is the SMILES notation for 5-[2-[(3S)-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]-1,3-dihydroindol-2-one?
The canonical SMILES for 5-[2-[(3S)-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]-1,3-dihydroindol-2-one is O=C1Cc2cc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)ccc2N1.
What is the InChIKey of 5-[2-[(3S)-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]-1,3-dihydroindol-2-one?
The InChIKey is VOGLCERUXSVOOF-MRNPHLECSA-N. The full InChI is InChI=1S/C26H20ClFN8O2/c27-17-3-6-20(35-12-30-33-34-35)24(25(17)28)15-8-16-2-5-21(36(16)23(38)10-15)26-29-11-19(32-26)13-1-4-18-14(7-13)9-22(37)31-18/h1,3-4,6-7,10-12,16,21H,2,5,8-9H2,(H,29,32)(H,31,37)/t16?,21-/m0/s1.
What are the key properties of 5-[2-[(3S)-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]-1,3-dihydroindol-2-one?
5-[2-[(3S)-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]-1,3-dihydroindol-2-one has a molecular weight of 530.95 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(3S)-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]-1,3-dihydroindol-2-one is sourced from PubChem (CID 169058528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).