(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

C23H21Cl2FN8O2 — CID 169428994

About (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 169428994) has the molecular formula C23H21Cl2FN8O2 and a molecular weight of 531.38 g/mol. Its IUPAC name is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 169428994
• Molecular Formula: C23H21Cl2FN8O2
• Molecular Weight: 531.38 g/mol
• Exact Mass: 530.11
• IUPAC Name: (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• SMILES: O=C1CC(c2[nH]c([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)nc2Cl)CCN1
• InChI: InChI=1S/C23H21Cl2FN8O2/c24-14-2-4-15(33-10-28-31-32-33)19(20(14)26)12-7-13-1-3-16(34(13)18(36)9-12)23-29-21(22(25)30-23)11-5-6-27-17(35)8-11/h2,4,9-11,13,16H,1,3,5-8H2,(H,27,35)(H,29,30)/t11?,13?,16-/m0/s1
• InChIKey: PWTYDONMWBYPDH-TZDAIYRESA-N
• XLogP: 3.34
• TPSA: 121.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.38
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The IUPAC name of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 169428994) is (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

What is the SMILES notation for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The canonical SMILES for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is O=C1CC(c2[nH]c([C@@H]3CCC4CC(c5c(-n6cnnn6)ccc(Cl)c5F)=CC(=O)N43)nc2Cl)CCN1.

What is the InChIKey of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

The InChIKey is PWTYDONMWBYPDH-TZDAIYRESA-N. The full InChI is InChI=1S/C23H21Cl2FN8O2/c24-14-2-4-15(33-10-28-31-32-33)19(20(14)26)12-7-13-1-3-16(34(13)18(36)9-12)23-29-21(22(25)30-23)11-5-6-27-17(35)8-11/h2,4,9-11,13,16H,1,3,5-8H2,(H,27,35)(H,29,30)/t11?,13?,16-/m0/s1.

What are the key properties of (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one?

(3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 531.38 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[4-chloro-5-(2-oxopiperidin-4-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 169428994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).