6-[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]-7-fluoro-1,3-dihydroindol-2-one

C26H19ClF2N8O2 — CID 162684621

IUPAC6-[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]-7-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2N1
InChIInChI=1S/C26H19ClF2N8O2/c27-16-4-6-18(36-11-31-34-35-36)22(24(16)29)13-7-14-2-5-19(37(14)21(39)9-13)26-30-10-17(32-26)15-3-1-12-8-20(38)33-25(12)23(15)28/h1,3-4,6,9-11,14,19H,2,5,7-8H2,(H,30,32)(H,33,38)/t14?,19-/m0/s1
InChIKeyIKEJGJUOBZGDOD-PKDNWHCCSA-N
MW548.94 g/mol
LogP4.00
Rot. Bonds4

About 6-[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]-7-fluoro-1,3-dihydroindol-2-one

6-[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]-7-fluoro-1,3-dihydroindol-2-one (PubChem CID 162684621) has the molecular formula C26H19ClF2N8O2 and a molecular weight of 548.94 g/mol. Its IUPAC name is 6-[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]-7-fluoro-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-[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]-7-fluoro-1,3-dihydroindol-2-one
PubChem CID162684621
Molecular FormulaC26H19ClF2N8O2
Molecular Weight548.94 g/mol
Exact Mass548.13
IUPAC Name6-[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]-7-fluoro-1,3-dihydroindol-2-one
SMILESO=C1Cc2ccc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2N1
InChIInChI=1S/C26H19ClF2N8O2/c27-16-4-6-18(36-11-31-34-35-36)22(24(16)29)13-7-14-2-5-19(37(14)21(39)9-13)26-30-10-17(32-26)15-3-1-12-8-20(38)33-25(12)23(15)28/h1,3-4,6,9-11,14,19H,2,5,7-8H2,(H,30,32)(H,33,38)/t14?,19-/m0/s1
InChIKeyIKEJGJUOBZGDOD-PKDNWHCCSA-N
XLogP4.00
TPSA121.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.94
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[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]-7-fluoro-1,3-dihydroindol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[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]-7-fluoro-1,3-dihydroindol-2-one?
The IUPAC name of 6-[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]-7-fluoro-1,3-dihydroindol-2-one (CID 162684621) is 6-[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]-7-fluoro-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-[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]-7-fluoro-1,3-dihydroindol-2-one?
The canonical SMILES for 6-[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]-7-fluoro-1,3-dihydroindol-2-one is O=C1Cc2ccc(-c3cnc([C@@H]4CCC5CC(c6c(-n7cnnn7)ccc(Cl)c6F)=CC(=O)N54)[nH]3)c(F)c2N1.
What is the InChIKey of 6-[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]-7-fluoro-1,3-dihydroindol-2-one?
The InChIKey is IKEJGJUOBZGDOD-PKDNWHCCSA-N. The full InChI is InChI=1S/C26H19ClF2N8O2/c27-16-4-6-18(36-11-31-34-35-36)22(24(16)29)13-7-14-2-5-19(37(14)21(39)9-13)26-30-10-17(32-26)15-3-1-12-8-20(38)33-25(12)23(15)28/h1,3-4,6,9-11,14,19H,2,5,7-8H2,(H,30,32)(H,33,38)/t14?,19-/m0/s1.
What are the key properties of 6-[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]-7-fluoro-1,3-dihydroindol-2-one?
6-[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]-7-fluoro-1,3-dihydroindol-2-one has a molecular weight of 548.94 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]-7-fluoro-1,3-dihydroindol-2-one is sourced from PubChem (CID 162684621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).