20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

C37H34ClF2N5O3S — CID 155122577

About 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid

20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (PubChem CID 155122577) has the molecular formula C37H34ClF2N5O3S and a molecular weight of 702.23 g/mol. Its IUPAC name is 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.

Molecular Properties

• Compound Name: 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
• PubChem CID: 155122577
• Molecular Formula: C37H34ClF2N5O3S
• Molecular Weight: 702.23 g/mol
• Exact Mass: 701.20
• IUPAC Name: 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid
• SMILES: Cn1nc2cc1CC(F)(F)c1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2
• InChI: InChI=1S/C37H34ClF2N5O3S/c1-43-34-27-11-12-28(38)32(34)33-29(42-45-13-5-10-30(33)45)20-49-19-23-17-24(44(2)41-23)18-37(39,40)22-15-21-7-3-4-8-25(21)31(16-22)48-14-6-9-26(27)35(43)36(46)47/h3-4,7-8,11-12,15-17H,5-6,9-10,13-14,18-20H2,1-2H3,(H,46,47)
• InChIKey: XMHFGFJNMJIPHG-UHFFFAOYSA-N
• XLogP: 8.32
• TPSA: 87.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.23
LogP ≤ 5	8.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The IUPAC name of 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid (CID 155122577) is 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid.

What is the SMILES notation for 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The canonical SMILES for 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is Cn1nc2cc1CC(F)(F)c1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c(c(Cl)ccc13)-c1c(nn3c1CCC3)CSC2.

What is the InChIKey of 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

The InChIKey is XMHFGFJNMJIPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF2N5O3S/c1-43-34-27-11-12-28(38)32(34)33-29(42-45-13-5-10-30(33)45)20-49-19-23-17-24(44(2)41-23)18-37(39,40)22-15-21-7-3-4-8-25(21)31(16-22)48-14-6-9-26(27)35(43)36(46)47/h3-4,7-8,11-12,15-17H,5-6,9-10,13-14,18-20H2,1-2H3,(H,46,47).

What are the key properties of 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid?

20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid has a molecular weight of 702.23 g/mol, XLogP of 8.32, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 20-chloro-2,2-difluoro-5,25-dimethyl-31-oxa-9-thia-5,6,12,13,25-pentazaoctacyclo[30.7.1.14,7.011,18.013,17.019,24.023,27.033,38]hentetraconta-1(39),4(41),6,11,17,19,21,23,26,32(40),33,35,37-tridecaene-26-carboxylic acid is sourced from PubChem (CID 155122577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).