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)-2,3-dihydro-1H-indene-2-carboxylic acid

C38H42F2N4O3S — CID 174268890

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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-2-carboxylic acid (PubChem CID 174268890) has the molecular formula C38H42F2N4O3S and a molecular weight of 672.84 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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-2-carboxylic acid
• PubChem CID: 174268890
• Molecular Formula: C38H42F2N4O3S
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.29
• 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)-2,3-dihydro-1H-indene-2-carboxylic acid
• SMILES: C/N=C1\N=C(/N)C(C)(c2ccc3c(c2)CC(C(=O)O)C3)CCCC(C)(C)CSCCc2c(c(F)cc3[nH]ccc23)Oc2ccc(F)c1c2
• InChI: InChI=1S/C38H42F2N4O3S/c1-37(2)12-5-13-38(3,25-7-6-22-16-24(35(45)46)17-23(22)18-25)36(41)44-34(42-4)29-19-26(8-9-30(29)39)47-33-28(11-15-48-21-37)27-10-14-43-32(27)20-31(33)40/h6-10,14,18-20,24,43H,5,11-13,15-17,21H2,1-4H3,(H,45,46)(H2,41,42,44)
• InChIKey: MXCZAQJIMYWXRI-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 113.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-2-carboxylic acid (CID 174268890) 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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-2-carboxylic acid is C/N=C1\N=C(/N)C(C)(c2ccc3c(c2)CC(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)-2,3-dihydro-1H-indene-2-carboxylic acid?

The InChIKey is MXCZAQJIMYWXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F2N4O3S/c1-37(2)12-5-13-38(3,25-7-6-22-16-24(35(45)46)17-23(22)18-25)36(41)44-34(42-4)29-19-26(8-9-30(29)39)47-33-28(11-15-48-21-37)27-10-14-43-32(27)20-31(33)40/h6-10,14,18-20,24,43H,5,11-13,15-17,21H2,1-4H3,(H,45,46)(H2,41,42,44).

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)-2,3-dihydro-1H-indene-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)-2,3-dihydro-1H-indene-2-carboxylic acid has a molecular weight of 672.84 g/mol, XLogP of 8.22, 2 rotatable bonds, 3 hydrogen bond donors, and 5 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)-2,3-dihydro-1H-indene-2-carboxylic acid is sourced from PubChem (CID 174268890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).