18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid

C29H22FN3O6 — CID 142953692

About 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid

18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid (PubChem CID 142953692) has the molecular formula C29H22FN3O6 and a molecular weight of 527.51 g/mol. Its IUPAC name is 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid.

Molecular Properties

• Compound Name: 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid
• PubChem CID: 142953692
• Molecular Formula: C29H22FN3O6
• Molecular Weight: 527.51 g/mol
• Exact Mass: 527.15
• IUPAC Name: 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid
• SMILES: CCN(CC(C)N)c1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc1c23
• InChI: InChI=1S/C29H22FN3O6/c1-3-32(11-13(2)31)24-20(30)8-18-23-28(24)39-22-10-17-16(25(34)14-6-4-5-7-15(14)26(17)35)9-21(22)33(23)12-19(27(18)36)29(37)38/h4-10,12-13H,3,11,31H2,1-2H3,(H,37,38)
• InChIKey: WODANZAHYNASJI-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 135.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.51
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid?

The IUPAC name of 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid (CID 142953692) is 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid.

What is the SMILES notation for 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid?

The canonical SMILES for 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid is CCN(CC(C)N)c1c(F)cc2c(=O)c(C(=O)O)cn3c4cc5c(=O)c6ccccc6c(=O)c5cc4oc1c23.

What is the InChIKey of 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid?

The InChIKey is WODANZAHYNASJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22FN3O6/c1-3-32(11-13(2)31)24-20(30)8-18-23-28(24)39-22-10-17-16(25(34)14-6-4-5-7-15(14)26(17)35)9-21(22)33(23)12-19(27(18)36)29(37)38/h4-10,12-13H,3,11,31H2,1-2H3,(H,37,38).

What are the key properties of 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid?

18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid has a molecular weight of 527.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-aminopropyl(ethyl)amino]-19-fluoro-5,12,22-trioxo-16-oxa-1-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-2(15),3,6,8,10,13,17(25),18,20,23-decaene-23-carboxylic acid is sourced from PubChem (CID 142953692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).