3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine

C92H78FN23O3S3 — CID 159976569

About 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine (PubChem CID 159976569) has the molecular formula C92H78FN23O3S3 and a molecular weight of 1668.99 g/mol. Its IUPAC name is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine
• PubChem CID: 159976569
• Molecular Formula: C92H78FN23O3S3
• Molecular Weight: 1668.99 g/mol
• Exact Mass: 1667.58
• IUPAC Name: 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine
• SMILES: Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CS(=O)(=O)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CSCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1
• InChI: InChI=1S/C20H16FN3O.C20H15N5S.C18H17N5.C17H15N5O2S.C17H15N5S/c21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;21-20-24-15-5-4-10(8-17(15)26-20)19-12-3-1-2-11(12)18-13-9-22-25-14(13)6-7-16(18)23-19;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18;1-9-11(6-18-21-9)17-13-8-25(23,24)5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17/h5-10,25H,1-4H2,(H,22,24);4-9H,1-3H2,(H2,21,24)(H,22,25);6-9H,2-5H2,1H3,(H,19,22)(H,20,23);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22)
• InChIKey: OFFRXJOMRHAMSN-UHFFFAOYSA-N
• XLogP: 18.53
• TPSA: 387.17 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 5
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.99
LogP ≤ 5	18.53
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine?

The IUPAC name of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine (CID 159976569) is 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine.

What is the SMILES notation for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine?

The canonical SMILES for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine is Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CCCC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CS(=O)(=O)CC2.Cc1[nH]ncc1-c1nc2ccc3[nH]ncc3c2c2c1CSCC2.Nc1nc2ccc(-c3nc4ccc5[nH]ncc5c4c4c3CCC4)cc2s1.Oc1ccc(-c2nc3ccc4[nH]ncc4c3c3c2CCCC3)c(F)c1.

What is the InChIKey of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine?

The InChIKey is OFFRXJOMRHAMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O.C20H15N5S.C18H17N5.C17H15N5O2S.C17H15N5S/c21-16-9-11(25)5-6-14(16)20-13-4-2-1-3-12(13)19-15-10-22-24-17(15)7-8-18(19)23-20;21-20-24-15-5-4-10(8-17(15)26-20)19-12-3-1-2-11(12)18-13-9-22-25-14(13)6-7-16(18)23-19;1-10-13(8-19-22-10)18-12-5-3-2-4-11(12)17-14-9-20-23-15(14)6-7-16(17)21-18;1-9-11(6-18-21-9)17-13-8-25(23,24)5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17;1-9-11(6-18-21-9)17-13-8-23-5-4-10(13)16-12-7-19-22-14(12)2-3-15(16)20-17/h5-10,25H,1-4H2,(H,22,24);4-9H,1-3H2,(H2,21,24)(H,22,25);6-9H,2-5H2,1H3,(H,19,22)(H,20,23);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22);2-3,6-7H,4-5,8H2,1H3,(H,18,21)(H,19,22).

What are the key properties of 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine?

3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine has a molecular weight of 1668.99 g/mol, XLogP of 18.53, 5 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-(8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridin-7-yl)phenol;8-(5-methyl-1H-pyrazol-4-yl)-5λ6-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene 5,5-dioxide;7-(5-methyl-1H-pyrazol-4-yl)-8,9,10,11-tetrahydro-3H-pyrazolo[4,5-a]phenanthridine;8-(5-methyl-1H-pyrazol-4-yl)-5-thia-9,14,15-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),8,11,13(17),15-hexaene;6-(4,5,10-triazatetracyclo[7.7.0.02,6.012,16]hexadeca-1(9),2(6),3,7,10,12(16)-hexaen-11-yl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 159976569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).