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

C21H16Cl2FN9O — CID 162684710

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

(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (PubChem CID 162684710) has the molecular formula C21H16Cl2FN9O and a molecular weight of 500.33 g/mol. Its IUPAC name is (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

Molecular Properties

• Compound Name: (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one
• PubChem CID: 162684710
• Molecular Formula: C21H16Cl2FN9O
• Molecular Weight: 500.33 g/mol
• Exact Mass: 499.08
• IUPAC Name: (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-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]2CCC(c3ncc(-c4[nH]ncc4Cl)[nH]3)N12
• InChI: InChI=1S/C21H16Cl2FN9O/c22-12-2-4-15(32-9-27-30-31-32)18(19(12)24)10-5-11-1-3-16(33(11)17(34)6-10)21-25-8-14(28-21)20-13(23)7-26-29-20/h2,4,6-9,11,16H,1,3,5H2,(H,25,28)(H,26,29)/t11-,16?/m1/s1
• InChIKey: UTFYJKDMFNGYLM-ZVDHGWRTSA-N
• XLogP: 3.74
• TPSA: 121.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one (CID 162684710) is (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one.

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

The canonical SMILES for (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-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]2CCC(c3ncc(-c4[nH]ncc4Cl)[nH]3)N12.

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

The InChIKey is UTFYJKDMFNGYLM-ZVDHGWRTSA-N. The full InChI is InChI=1S/C21H16Cl2FN9O/c22-12-2-4-15(32-9-27-30-31-32)18(19(12)24)10-5-11-1-3-16(33(11)17(34)6-10)21-25-8-14(28-21)20-13(23)7-26-29-20/h2,4,6-9,11,16H,1,3,5H2,(H,25,28)(H,26,29)/t11-,16?/m1/s1.

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

(8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one has a molecular weight of 500.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (8aR)-7-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-3-[5-(4-chloro-1H-pyrazol-5-yl)-1H-imidazol-2-yl]-2,3,8,8a-tetrahydro-1H-indolizin-5-one is sourced from PubChem (CID 162684710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).