(1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

C21H23ClFN7O3 — CID 176940376

About (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide

(1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 176940376) has the molecular formula C21H23ClFN7O3 and a molecular weight of 475.91 g/mol. Its IUPAC name is (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

• Compound Name: (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• PubChem CID: 176940376
• Molecular Formula: C21H23ClFN7O3
• Molecular Weight: 475.91 g/mol
• Exact Mass: 475.15
• IUPAC Name: (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide
• SMILES: COCc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2cc(-c3ncn(C)n3)c(Cl)cc2F)o1
• InChI: InChI=1S/C21H23ClFN7O3/c1-11-4-12-8-21(7-11,19-27-26-17(33-19)9-32-3)30(12)20(31)25-16-5-13(14(22)6-15(16)23)18-24-10-29(2)28-18/h5-6,10-12H,4,7-9H2,1-3H3,(H,25,31)/t11-,12+,21-/m0/s1
• InChIKey: HIJDCJLFPHWZEX-DCVWQXJKSA-N
• XLogP: 3.74
• TPSA: 111.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.91
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The IUPAC name of (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 176940376) is (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide.

What is the SMILES notation for (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The canonical SMILES for (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is COCc1nnc([C@]23C[C@@H](C)C[C@H](C2)N3C(=O)Nc2cc(-c3ncn(C)n3)c(Cl)cc2F)o1.

What is the InChIKey of (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

The InChIKey is HIJDCJLFPHWZEX-DCVWQXJKSA-N. The full InChI is InChI=1S/C21H23ClFN7O3/c1-11-4-12-8-21(7-11,19-27-26-17(33-19)9-32-3)30(12)20(31)25-16-5-13(14(22)6-15(16)23)18-24-10-29(2)28-18/h5-6,10-12H,4,7-9H2,1-3H3,(H,25,31)/t11-,12+,21-/m0/s1.

What are the key properties of (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide?

(1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 475.91 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3S,5R)-N-[4-chloro-2-fluoro-5-(1-methyl-1,2,4-triazol-3-yl)phenyl]-1-[5-(methoxymethyl)-1,3,4-oxadiazol-2-yl]-3-methyl-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 176940376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).