18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid

C28H19FN4O5 — CID 58744957

About 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid

18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid (PubChem CID 58744957) has the molecular formula C28H19FN4O5 and a molecular weight of 510.48 g/mol. Its IUPAC name is 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid.

Molecular Properties

• Compound Name: 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
• PubChem CID: 58744957
• Molecular Formula: C28H19FN4O5
• Molecular Weight: 510.48 g/mol
• Exact Mass: 510.13
• IUPAC Name: 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid
• SMILES: O=C(O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C28H19FN4O5/c29-19-10-17-25-27(24(19)31-6-3-8-32-9-7-30-14-32)38-23-11-16-15-4-1-2-5-21(15)37-22(16)12-20(23)33(25)13-18(26(17)34)28(35)36/h1-2,4-5,7,9-14,31H,3,6,8H2,(H,35,36)
• InChIKey: IRLOOPIRDHUHRG-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.48
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?

The IUPAC name of 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid (CID 58744957) is 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid.

What is the SMILES notation for 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?

The canonical SMILES for 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid is O=C(O)c1cn2c3c(c(NCCCn4ccnc4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?

The InChIKey is IRLOOPIRDHUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19FN4O5/c29-19-10-17-25-27(24(19)31-6-3-8-32-9-7-30-14-32)38-23-11-16-15-4-1-2-5-21(15)37-22(16)12-20(23)33(25)13-18(26(17)34)28(35)36/h1-2,4-5,7,9-14,31H,3,6,8H2,(H,35,36).

What are the key properties of 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid?

18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid has a molecular weight of 510.48 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-17-(3-imidazol-1-ylpropylamino)-21-oxo-5,15-dioxa-1-azahexacyclo[14.7.1.02,14.04,12.06,11.020,24]tetracosa-2(14),3,6,8,10,12,16(24),17,19,22-decaene-22-carboxylic acid is sourced from PubChem (CID 58744957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).