10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione

C29H22F2N4O3S — CID 138482023

About 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione

10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione (PubChem CID 138482023) has the molecular formula C29H22F2N4O3S and a molecular weight of 544.58 g/mol. Its IUPAC name is 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione.

Molecular Properties

• Compound Name: 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione
• PubChem CID: 138482023
• Molecular Formula: C29H22F2N4O3S
• Molecular Weight: 544.58 g/mol
• Exact Mass: 544.14
• IUPAC Name: 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione
• SMILES: O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12
• InChI: InChI=1S/C29H22F2N4O3S/c30-19-10-9-18-21(22(19)31)23-27(39-13-32-23)17-4-2-1-3-16(17)24(18)35-28-14-5-7-15(8-6-14)34(28)29(38)25-26(37)20(36)11-12-33(25)35/h1-4,9-15,24,28,37H,5-8H2
• InChIKey: UHBFNAXSXAJBRI-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 78.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.58
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?

The IUPAC name of 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione (CID 138482023) is 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione.

What is the SMILES notation for 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?

The canonical SMILES for 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione is O=C1c2c(O)c(=O)ccn2N(C2c3ccccc3-c3scnc3-c3c2ccc(F)c3F)C2C3CCC(CC3)N12.

What is the InChIKey of 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?

The InChIKey is UHBFNAXSXAJBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O3S/c30-19-10-9-18-21(22(19)31)23-27(39-13-32-23)17-4-2-1-3-16(17)24(18)35-28-14-5-7-15(8-6-14)34(28)29(38)25-26(37)20(36)11-12-33(25)35/h1-4,9-15,24,28,37H,5-8H2.

What are the key properties of 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione?

10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione has a molecular weight of 544.58 g/mol, XLogP of 5.02, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(8,9-difluoro-3-thia-5-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),4,7(12),8,10,14,16-octaen-13-yl)-5-hydroxy-2,9,10-triazatetracyclo[10.2.2.02,11.04,9]hexadeca-4,7-diene-3,6-dione is sourced from PubChem (CID 138482023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).