1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid

C27H19ClFN3O3 — CID 169040750

About 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid

1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid (PubChem CID 169040750) has the molecular formula C27H19ClFN3O3 and a molecular weight of 487.92 g/mol. Its IUPAC name is 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
• PubChem CID: 169040750
• Molecular Formula: C27H19ClFN3O3
• Molecular Weight: 487.92 g/mol
• Exact Mass: 487.11
• IUPAC Name: 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid
• SMILES: N#Cc1c2c(cc3nc(-c4cccc(-c5ccc(F)cc5)c4Cl)oc13)[C@@H](N1CC(C(=O)O)C1)CC2
• InChI: InChI=1S/C27H19ClFN3O3/c28-24-17(14-4-6-16(29)7-5-14)2-1-3-19(24)26-31-22-10-20-18(21(11-30)25(22)35-26)8-9-23(20)32-12-15(13-32)27(33)34/h1-7,10,15,23H,8-9,12-13H2,(H,33,34)/t23-/m0/s1
• InChIKey: JMCRSJKAUQZACA-QHCPKHFHSA-N
• XLogP: 5.83
• TPSA: 90.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.92
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?

The IUPAC name of 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid (CID 169040750) is 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid.

What is the SMILES notation for 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?

The canonical SMILES for 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid is N#Cc1c2c(cc3nc(-c4cccc(-c5ccc(F)cc5)c4Cl)oc13)[C@@H](N1CC(C(=O)O)C1)CC2.

What is the InChIKey of 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?

The InChIKey is JMCRSJKAUQZACA-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H19ClFN3O3/c28-24-17(14-4-6-16(29)7-5-14)2-1-3-19(24)26-31-22-10-20-18(21(11-30)25(22)35-26)8-9-23(20)32-12-15(13-32)27(33)34/h1-7,10,15,23H,8-9,12-13H2,(H,33,34)/t23-/m0/s1.

What are the key properties of 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid?

1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid has a molecular weight of 487.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5S)-2-[2-chloro-3-(4-fluorophenyl)phenyl]-8-cyano-6,7-dihydro-5H-cyclopenta[f][1,3]benzoxazol-5-yl]azetidine-3-carboxylic acid is sourced from PubChem (CID 169040750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).