5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid

C39H42F2N4O4S — CID 174268886

About 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid

5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid (PubChem CID 174268886) has the molecular formula C39H42F2N4O4S and a molecular weight of 700.85 g/mol. Its IUPAC name is 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid
• PubChem CID: 174268886
• Molecular Formula: C39H42F2N4O4S
• Molecular Weight: 700.85 g/mol
• Exact Mass: 700.29
• IUPAC Name: 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid
• SMILES: C/N=C1\N=C(/N)C(C)(c2ccc3c(c2)CC(C=O)(C(=O)O)C3)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
• InChI: InChI=1S/C39H42F2N4O4S/c1-37(2)12-5-13-38(3,25-7-6-23-19-39(21-46,36(47)48)20-24(23)16-25)35(42)45-34(43-4)29-17-26(8-9-30(29)40)49-33-28(11-15-50-22-37)27-10-14-44-32(27)18-31(33)41/h6-10,14,16-18,21,44H,5,11-13,15,19-20,22H2,1-4H3,(H,47,48)(H2,42,43,45)
• InChIKey: TZYDFXCEHWONNZ-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 130.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.85
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid?

The IUPAC name of 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid (CID 174268886) is 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid.

What is the SMILES notation for 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid?

The canonical SMILES for 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid is C/N=C1\N=C(/N)C(C)(c2ccc3c(c2)CC(C=O)(C(=O)O)C3)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2.

What is the InChIKey of 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid?

The InChIKey is TZYDFXCEHWONNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N4O4S/c1-37(2)12-5-13-38(3,25-7-6-23-19-39(21-46,36(47)48)20-24(23)16-25)35(42)45-34(43-4)29-17-26(8-9-30(29)40)49-33-28(11-15-50-22-37)27-10-14-44-32(27)18-31(33)41/h6-10,14,16-18,21,44H,5,11-13,15,19-20,22H2,1-4H3,(H,47,48)(H2,42,43,45).

What are the key properties of 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid?

5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid has a molecular weight of 700.85 g/mol, XLogP of 7.78, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(21-amino-4,25-difluoro-16,16,20-trimethyl-23-methylimino-2-oxa-14-thia-7,22-diazatetracyclo[22.3.1.03,11.06,10]octacosa-1(28),3,5,8,10,21,24,26-octaen-20-yl)-2-formyl-1,3-dihydroindene-2-carboxylic acid is sourced from PubChem (CID 174268886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).