(16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

C29H21ClFN5O2S — CID 167544003

About (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione

(16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (PubChem CID 167544003) has the molecular formula C29H21ClFN5O2S and a molecular weight of 558.04 g/mol. Its IUPAC name is (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.

Molecular Properties

• Compound Name: (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
• PubChem CID: 167544003
• Molecular Formula: C29H21ClFN5O2S
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.11
• IUPAC Name: (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione
• SMILES: O=C1CC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3snnc3c2)[nH]1
• InChI: InChI=1S/C29H21ClFN5O2S/c30-17-3-1-15-11-29(7-8-29)12-22(37)26-16(25(15)27(17)31)10-24(38)36-20(26)4-5-21(36)28-32-13-19(33-28)14-2-6-23-18(9-14)34-35-39-23/h1-3,6,9-10,13,21H,4-5,7-8,11-12H2,(H,32,33)/t21-/m1/s1
• InChIKey: BOATVMKWTMPUTO-OAQYLSRUSA-N
• XLogP: 6.15
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?

The IUPAC name of (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione (CID 167544003) is (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione.

What is the SMILES notation for (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?

The canonical SMILES for (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is O=C1CC2(CC2)Cc2ccc(Cl)c(F)c2-c2cc(=O)n3c(c21)CC[C@@H]3c1ncc(-c2ccc3snnc3c2)[nH]1.

What is the InChIKey of (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?

The InChIKey is BOATVMKWTMPUTO-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H21ClFN5O2S/c30-17-3-1-15-11-29(7-8-29)12-22(37)26-16(25(15)27(17)31)10-24(38)36-20(26)4-5-21(36)28-32-13-19(33-28)14-2-6-23-18(9-14)34-35-39-23/h1-3,6,9-10,13,21H,4-5,7-8,11-12H2,(H,32,33)/t21-/m1/s1.

What are the key properties of (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione?

(16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione has a molecular weight of 558.04 g/mol, XLogP of 6.15, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (16R)-16-[5-(1,2,3-benzothiadiazol-5-yl)-1H-imidazol-2-yl]-4-chloro-3-fluorospiro[17-azatetracyclo[10.7.0.02,7.013,17]nonadeca-1(19),2(7),3,5,12-pentaene-9,1'-cyclopropane]-11,18-dione is sourced from PubChem (CID 167544003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).