18-fluoro-17-(2-morpholin-4-ylethylamino)-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

C28H22FN3O6 — CID 58745074

About 18-fluoro-17-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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 58745074) has the molecular formula C28H22FN3O6 and a molecular weight of 515.50 g/mol. Its IUPAC name is 18-fluoro-17-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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: 58745074
• Molecular Formula: C28H22FN3O6
• Molecular Weight: 515.50 g/mol
• Exact Mass: 515.15
• IUPAC Name: 18-fluoro-17-(2-morpholin-4-ylethylamino)-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(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13
• InChI: InChI=1S/C28H22FN3O6/c29-19-11-17-25-27(24(19)30-5-6-31-7-9-36-10-8-31)38-23-12-16-15-3-1-2-4-21(15)37-22(16)13-20(23)32(25)14-18(26(17)33)28(34)35/h1-4,11-14,30H,5-10H2,(H,34,35)
• InChIKey: NHVWHRULGKBGOJ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 106.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.50
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 18-fluoro-17-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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 58745074) is 18-fluoro-17-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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(NCCN4CCOCC4)c(F)cc3c1=O)Oc1cc3c(cc1-2)oc1ccccc13.

What is the InChIKey of 18-fluoro-17-(2-morpholin-4-ylethylamino)-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 NHVWHRULGKBGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN3O6/c29-19-11-17-25-27(24(19)30-5-6-31-7-9-36-10-8-31)38-23-12-16-15-3-1-2-4-21(15)37-22(16)13-20(23)32(25)14-18(26(17)33)28(34)35/h1-4,11-14,30H,5-10H2,(H,34,35).

What are the key properties of 18-fluoro-17-(2-morpholin-4-ylethylamino)-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-(2-morpholin-4-ylethylamino)-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 515.50 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-fluoro-17-(2-morpholin-4-ylethylamino)-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 58745074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).