10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

C25H23NO3 — CID 5343929

About 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid

10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (PubChem CID 5343929) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.

Molecular Properties

• Compound Name: 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
• PubChem CID: 5343929
• Molecular Formula: C25H23NO3
• Molecular Weight: 385.46 g/mol
• Exact Mass: 385.17
• IUPAC Name: 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid
• SMILES: O=C(O)C1C2CC=CC2c2cc(Oc3ccccc3)cc3c2N1CC1CC=CC31
• InChI: InChI=1S/C25H23NO3/c27-25(28)24-20-11-5-10-19(20)22-13-17(29-16-7-2-1-3-8-16)12-21-18-9-4-6-15(18)14-26(24)23(21)22/h1-5,7-10,12-13,15,18-20,24H,6,11,14H2,(H,27,28)
• InChIKey: JFRAUHQWVZAEAI-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	385.46
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?

The IUPAC name of 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid (CID 5343929) is 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid.

What is the SMILES notation for 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?

The canonical SMILES for 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is O=C(O)C1C2CC=CC2c2cc(Oc3ccccc3)cc3c2N1CC1CC=CC31.

What is the InChIKey of 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?

The InChIKey is JFRAUHQWVZAEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c27-25(28)24-20-11-5-10-19(20)22-13-17(29-16-7-2-1-3-8-16)12-21-18-9-4-6-15(18)14-26(24)23(21)22/h1-5,7-10,12-13,15,18-20,24H,6,11,14H2,(H,27,28).

What are the key properties of 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid?

10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid has a molecular weight of 385.46 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-phenoxy-1-azapentacyclo[10.6.1.03,7.08,19.013,17]nonadeca-5,8,10,12(19),14-pentaene-2-carboxylic acid is sourced from PubChem (CID 5343929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).