2-[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]-N,N-dimethylbenzamide

C27H24ClFN8O2 — CID 169058523

IUPAC2-[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]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H24ClFN8O2/c1-35(2)27(39)18-6-4-3-5-17(18)20-13-30-26(32-20)22-9-7-16-11-15(12-23(38)37(16)22)24-21(36-14-31-33-34-36)10-8-19(28)25(24)29/h3-6,8,10,12-14,16,22H,7,9,11H2,1-2H3,(H,30,32)/t16?,22-/m0/s1
InChIKeyFKBVCCZFHOFFTJ-XLDIYJRPSA-N
MW546.99 g/mol
LogP4.07
Rot. Bonds5

About 2-[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]-N,N-dimethylbenzamide

2-[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]-N,N-dimethylbenzamide (PubChem CID 169058523) has the molecular formula C27H24ClFN8O2 and a molecular weight of 546.99 g/mol. Its IUPAC name is 2-[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]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name2-[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]-N,N-dimethylbenzamide
PubChem CID169058523
Molecular FormulaC27H24ClFN8O2
Molecular Weight546.99 g/mol
Exact Mass546.17
IUPAC Name2-[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]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
InChIInChI=1S/C27H24ClFN8O2/c1-35(2)27(39)18-6-4-3-5-17(18)20-13-30-26(32-20)22-9-7-16-11-15(12-23(38)37(16)22)24-21(36-14-31-33-34-36)10-8-19(28)25(24)29/h3-6,8,10,12-14,16,22H,7,9,11H2,1-2H3,(H,30,32)/t16?,22-/m0/s1
InChIKeyFKBVCCZFHOFFTJ-XLDIYJRPSA-N
XLogP4.07
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.99
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[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]-N,N-dimethylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]-N,N-dimethylbenzamide?
The IUPAC name of 2-[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]-N,N-dimethylbenzamide (CID 169058523) is 2-[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]-N,N-dimethylbenzamide.
What is the SMILES notation for 2-[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]-N,N-dimethylbenzamide?
The canonical SMILES for 2-[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]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1.
What is the InChIKey of 2-[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]-N,N-dimethylbenzamide?
The InChIKey is FKBVCCZFHOFFTJ-XLDIYJRPSA-N. The full InChI is InChI=1S/C27H24ClFN8O2/c1-35(2)27(39)18-6-4-3-5-17(18)20-13-30-26(32-20)22-9-7-16-11-15(12-23(38)37(16)22)24-21(36-14-31-33-34-36)10-8-19(28)25(24)29/h3-6,8,10,12-14,16,22H,7,9,11H2,1-2H3,(H,30,32)/t16?,22-/m0/s1.
What are the key properties of 2-[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]-N,N-dimethylbenzamide?
2-[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]-N,N-dimethylbenzamide has a molecular weight of 546.99 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]-N,N-dimethylbenzamide is sourced from PubChem (CID 169058523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).