1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid

C28H33FN2O4 — CID 174188168

About 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid

1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid (PubChem CID 174188168) has the molecular formula C28H33FN2O4 and a molecular weight of 480.58 g/mol. Its IUPAC name is 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
• PubChem CID: 174188168
• Molecular Formula: C28H33FN2O4
• Molecular Weight: 480.58 g/mol
• Exact Mass: 480.24
• IUPAC Name: 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid
• SMILES: Cc1cccc(F)c1C(=O)N1C2CCCC2CC(C(=O)O)C1c1ccc(NC2CCOCC2)cc1
• InChI: InChI=1S/C28H33FN2O4/c1-17-4-2-6-23(29)25(17)27(32)31-24-7-3-5-19(24)16-22(28(33)34)26(31)18-8-10-20(11-9-18)30-21-12-14-35-15-13-21/h2,4,6,8-11,19,21-22,24,26,30H,3,5,7,12-16H2,1H3,(H,33,34)
• InChIKey: BUWJSZSMVJUWSK-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?

The IUPAC name of 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid (CID 174188168) is 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid.

What is the SMILES notation for 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?

The canonical SMILES for 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid is Cc1cccc(F)c1C(=O)N1C2CCCC2CC(C(=O)O)C1c1ccc(NC2CCOCC2)cc1.

What is the InChIKey of 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?

The InChIKey is BUWJSZSMVJUWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33FN2O4/c1-17-4-2-6-23(29)25(17)27(32)31-24-7-3-5-19(24)16-22(28(33)34)26(31)18-8-10-20(11-9-18)30-21-12-14-35-15-13-21/h2,4,6,8-11,19,21-22,24,26,30H,3,5,7,12-16H2,1H3,(H,33,34).

What are the key properties of 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid?

1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid has a molecular weight of 480.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-6-methylbenzoyl)-2-[4-(oxan-4-ylamino)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-3-carboxylic acid is sourced from PubChem (CID 174188168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).