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-methylbenzamide

C26H22ClFN8O2 — CID 162684086

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-methylbenzamide

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-methylbenzamide (PubChem CID 162684086) has the molecular formula C26H22ClFN8O2 and a molecular weight of 532.97 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-methylbenzamide.

Molecular Properties

• Compound Name: 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-methylbenzamide
• PubChem CID: 162684086
• Molecular Formula: C26H22ClFN8O2
• Molecular Weight: 532.97 g/mol
• Exact Mass: 532.15
• IUPAC Name: 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-methylbenzamide
• SMILES: CNC(=O)c1ccccc1-c1cnc([C@@H]2CCC3CC(c4c(-n5cnnn5)ccc(Cl)c4F)=CC(=O)N32)[nH]1
• InChI: InChI=1S/C26H22ClFN8O2/c1-29-26(38)17-5-3-2-4-16(17)19-12-30-25(32-19)21-8-6-15-10-14(11-22(37)36(15)21)23-20(35-13-31-33-34-35)9-7-18(27)24(23)28/h2-5,7,9,11-13,15,21H,6,8,10H2,1H3,(H,29,38)(H,30,32)/t15?,21-/m0/s1
• InChIKey: MLQJWDKPHASMIW-FXMQYSIJSA-N
• XLogP: 3.72
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.97
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-methylbenzamide?

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-methylbenzamide (CID 162684086) 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-methylbenzamide.

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-methylbenzamide?

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-methylbenzamide is CNC(=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-methylbenzamide?

The InChIKey is MLQJWDKPHASMIW-FXMQYSIJSA-N. The full InChI is InChI=1S/C26H22ClFN8O2/c1-29-26(38)17-5-3-2-4-16(17)19-12-30-25(32-19)21-8-6-15-10-14(11-22(37)36(15)21)23-20(35-13-31-33-34-35)9-7-18(27)24(23)28/h2-5,7,9,11-13,15,21H,6,8,10H2,1H3,(H,29,38)(H,30,32)/t15?,21-/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-methylbenzamide?

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-methylbenzamide has a molecular weight of 532.97 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 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-methylbenzamide is sourced from PubChem (CID 162684086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).