3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide

C19H17ClFN7O3S — CID 70604809

About 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide

3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 70604809) has the molecular formula C19H17ClFN7O3S and a molecular weight of 477.91 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide
• PubChem CID: 70604809
• Molecular Formula: C19H17ClFN7O3S
• Molecular Weight: 477.91 g/mol
• Exact Mass: 477.08
• IUPAC Name: 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2c1nn[nH]n1
• InChI: InChI=1S/C19H17ClFN7O3S/c1-7-10(12(25-31-7)11-8(20)5-4-6-9(11)21)16(29)22-13-17(30)28-14(15-23-26-27-24-15)19(2,3)32-18(13)28/h4-6,13-14,18H,1-3H3,(H,22,29)(H,23,24,26,27)
• InChIKey: PQGALPLCNFMVMW-UHFFFAOYSA-N
• XLogP: 2.49
• TPSA: 129.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.91
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide (CID 70604809) is 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2c1nn[nH]n1.

What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide?

The InChIKey is PQGALPLCNFMVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O3S/c1-7-10(12(25-31-7)11-8(20)5-4-6-9(11)21)16(29)22-13-17(30)28-14(15-23-26-27-24-15)19(2,3)32-18(13)28/h4-6,13-14,18H,1-3H3,(H,22,29)(H,23,24,26,27).

What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide?

3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 477.91 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-fluorophenyl)-N-[3,3-dimethyl-7-oxo-2-(2H-tetrazol-5-yl)-4-thia-1-azabicyclo[3.2.0]heptan-6-yl]-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 70604809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).