(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C24H26FN3O3 — CID 155390448

About (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 155390448) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
• PubChem CID: 155390448
• Molecular Formula: C24H26FN3O3
• Molecular Weight: 423.49 g/mol
• Exact Mass: 423.20
• IUPAC Name: (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
• SMILES: O=C(O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H]1CN3CCC1CC3)CC2
• InChI: InChI=1S/C24H26FN3O3/c25-19-5-3-17(4-6-19)22-20-13-18(23(29)30)2-1-15(20)9-12-28(22)24(31)26-21-14-27-10-7-16(21)8-11-27/h1-6,13,16,21-22H,7-12,14H2,(H,26,31)(H,29,30)/t21-,22+/m1/s1
• InChIKey: QJNRSHKGZPFSCP-YADHBBJMSA-N
• XLogP: 3.28
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.49
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The IUPAC name of (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 155390448) is (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

What is the SMILES notation for (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The canonical SMILES for (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is O=C(O)c1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)N[C@@H]1CN3CCC1CC3)CC2.

What is the InChIKey of (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

The InChIKey is QJNRSHKGZPFSCP-YADHBBJMSA-N. The full InChI is InChI=1S/C24H26FN3O3/c25-19-5-3-17(4-6-19)22-20-13-18(23(29)30)2-1-15(20)9-12-28(22)24(31)26-21-14-27-10-7-16(21)8-11-27/h1-6,13,16,21-22H,7-12,14H2,(H,26,31)(H,29,30)/t21-,22+/m1/s1.

What are the key properties of (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?

(1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 423.49 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 155390448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).