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

C22H18ClFN8O2S — CID 162684704

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

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684704) has the molecular formula C22H18ClFN8O2S and a molecular weight of 512.96 g/mol. Its IUPAC name is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684704
• Molecular Formula: C22H18ClFN8O2S
• Molecular Weight: 512.96 g/mol
• Exact Mass: 512.09
• IUPAC Name: (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ncc(CO)s4)[nH]3)N12
• InChI: InChI=1S/C22H18ClFN8O2S/c23-14-2-4-16(31-10-27-29-30-31)19(20(14)24)11-5-12-1-3-17(32(12)18(34)6-11)21-25-8-15(28-21)22-26-7-13(9-33)35-22/h2,4,6-8,10,12,17,33H,1,3,5,9H2,(H,25,28)/t12-,17+/m1/s1
• InChIKey: BOIJPGRTYUYSOS-PXAZEXFGSA-N
• XLogP: 3.31
• TPSA: 125.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.96
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684704) is (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1C=C(c2c(-n3cnnn3)ccc(Cl)c2F)C[C@H]2CC[C@@H](c3ncc(-c4ncc(CO)s4)[nH]3)N12.

What is the InChIKey of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is BOIJPGRTYUYSOS-PXAZEXFGSA-N. The full InChI is InChI=1S/C22H18ClFN8O2S/c23-14-2-4-16(31-10-27-29-30-31)19(20(14)24)11-5-12-1-3-17(32(12)18(34)6-11)21-25-8-15(28-21)22-26-7-13(9-33)35-22/h2,4,6-8,10,12,17,33H,1,3,5,9H2,(H,25,28)/t12-,17+/m1/s1.

What are the key properties of (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 512.96 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).