23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

C28H26FN5O3 — CID 166871845

About 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one

23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (PubChem CID 166871845) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

Molecular Properties

• Compound Name: 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
• PubChem CID: 166871845
• Molecular Formula: C28H26FN5O3
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.20
• IUPAC Name: 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one
• SMILES: Nc1cc2ccc1-c1ccnc(n1)Nc1ccc(Oc3ccccc3F)c(c1)COCCCCNC2=O
• InChI: InChI=1S/C28H26FN5O3/c29-22-5-1-2-6-26(22)37-25-10-8-20-15-19(25)17-36-14-4-3-12-31-27(35)18-7-9-21(23(30)16-18)24-11-13-32-28(33-20)34-24/h1-2,5-11,13,15-16H,3-4,12,14,17,30H2,(H,31,35)(H,32,33,34)
• InChIKey: BZRJKGYKSXUJFO-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 111.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The IUPAC name of 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one (CID 166871845) is 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one.

What is the SMILES notation for 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The canonical SMILES for 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is Nc1cc2ccc1-c1ccnc(n1)Nc1ccc(Oc3ccccc3F)c(c1)COCCCCNC2=O.

What is the InChIKey of 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

The InChIKey is BZRJKGYKSXUJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c29-22-5-1-2-6-26(22)37-25-10-8-20-15-19(25)17-36-14-4-3-12-31-27(35)18-7-9-21(23(30)16-18)24-11-13-32-28(33-20)34-24/h1-2,5-11,13,15-16H,3-4,12,14,17,30H2,(H,31,35)(H,32,33,34).

What are the key properties of 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one?

23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one has a molecular weight of 499.55 g/mol, XLogP of 5.44, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 23-amino-11-(2-fluorophenoxy)-14-oxa-5,7,19,27-tetrazatetracyclo[19.2.2.12,6.18,12]heptacosa-1(23),2(27),3,5,8(26),9,11,21,24-nonaen-20-one is sourced from PubChem (CID 166871845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).