6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one
C118H80Cl4N32O9S — CID 159436114
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one
SMILESCn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3[nH]ncc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncoc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3[nH]c(=O)ccc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3c(=O)[nH]ccc3c2)n1
InChIInChI=1S/2C21H15N5O2.2C19H13ClN6O.C19H12ClN5O2.C19H12ClN5OS/c1-26-9-7-17(25-26)20-14(11-15-18(27)6-8-22-21(15)24-20)12-2-4-16-13(10-12)3-5-19(28)23-16;1-26-9-6-17(25-26)19-15(11-16-18(27)5-8-22-20(16)24-19)12-2-3-14-13(10-12)4-7-23-21(14)28;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-26-5-3-15(25-26)18-12(8-13-16(27)2-4-21-19(13)23-18)10-6-11-9-22-24-17(11)14(20)7-10;2*1-25-5-3-14(24-25)17-11(8-12-15(26)2-4-21-19(12)23-17)10-6-13(20)18-16(7-10)27-9-22-18/h2*2-11H,1H3,(H,23,28)(H,22,24,27);2-9H,1H3,(H,22,23)(H,21,24,27);2-9H,1H3,(H,22,24)(H,21,23,27);2*2-9H,1H3,(H,21,23,26)
InChIKeyLRPDQAHMBXORQU-UHFFFAOYSA-N
MW2264.03 g/mol
LogP20.74
Rot. Bonds12
About 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one
6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one (PubChem CID 159436114) has the molecular formula C118H80Cl4N32O9S and a molecular weight of 2264.03 g/mol. Its IUPAC name is 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one.
Molecular Properties
| Compound Name | 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one |
|---|---|
| PubChem CID | 159436114 |
| Molecular Formula | C118H80Cl4N32O9S |
| Molecular Weight | 2264.03 g/mol |
| Exact Mass | 2260.53 |
| IUPAC Name | 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one |
| SMILES | Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3[nH]ncc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncoc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3[nH]c(=O)ccc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3c(=O)[nH]ccc3c2)n1 |
| InChI | InChI=1S/2C21H15N5O2.2C19H13ClN6O.C19H12ClN5O2.C19H12ClN5OS/c1-26-9-7-17(25-26)20-14(11-15-18(27)6-8-22-21(15)24-20)12-2-4-16-13(10-12)3-5-19(28)23-16;1-26-9-6-17(25-26)19-15(11-16-18(27)5-8-22-20(16)24-19)12-2-3-14-13(10-12)4-7-23-21(14)28;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-26-5-3-15(25-26)18-12(8-13-16(27)2-4-21-19(13)23-18)10-6-11-9-22-24-17(11)14(20)7-10;2*1-25-5-3-14(24-25)17-11(8-12-15(26)2-4-21-19(12)23-17)10-6-13(20)18-16(7-10)27-9-22-18/h2*2-11H,1H3,(H,23,28)(H,22,24,27);2-9H,1H3,(H,22,23)(H,21,24,27);2-9H,1H3,(H,22,24)(H,21,23,27);2*2-9H,1H3,(H,21,23,26) |
| InChIKey | LRPDQAHMBXORQU-UHFFFAOYSA-N |
| XLogP | 20.74 |
| TPSA | 543.42 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2264.03 |
| LogP ≤ 5 | 20.74 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 32 |
Frequently Asked Questions
What is the IUPAC name of 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one (CID 159436114) is 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one is Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3[nH]ncc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3nc[nH]c3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncoc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2cc(Cl)c3ncsc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3[nH]c(=O)ccc3c2)n1.Cn1ccc(-c2nc3[nH]ccc(=O)c3cc2-c2ccc3c(=O)[nH]ccc3c2)n1.
What is the InChIKey of 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one?
The InChIKey is LRPDQAHMBXORQU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H15N5O2.2C19H13ClN6O.C19H12ClN5O2.C19H12ClN5OS/c1-26-9-7-17(25-26)20-14(11-15-18(27)6-8-22-21(15)24-20)12-2-4-16-13(10-12)3-5-19(28)23-16;1-26-9-6-17(25-26)19-15(11-16-18(27)5-8-22-20(16)24-19)12-2-3-14-13(10-12)4-7-23-21(14)28;1-26-5-3-14(25-26)17-11(8-12-16(27)2-4-21-19(12)24-17)10-6-13(20)18-15(7-10)22-9-23-18;1-26-5-3-15(25-26)18-12(8-13-16(27)2-4-21-19(13)23-18)10-6-11-9-22-24-17(11)14(20)7-10;2*1-25-5-3-14(24-25)17-11(8-12-15(26)2-4-21-19(12)23-17)10-6-13(20)18-16(7-10)27-9-22-18/h2*2-11H,1H3,(H,23,28)(H,22,24,27);2-9H,1H3,(H,22,23)(H,21,24,27);2-9H,1H3,(H,22,24)(H,21,23,27);2*2-9H,1H3,(H,21,23,26).
What are the key properties of 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one?
6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one has a molecular weight of 2264.03 g/mol, XLogP of 20.74, 12 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(7-chloro-3H-benzimidazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzothiazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(4-chloro-1,3-benzoxazol-6-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;6-(7-chloro-1H-indazol-5-yl)-7-(1-methylpyrazol-3-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(1-oxo-2H-isoquinolin-6-yl)-1H-1,8-naphthyridin-4-one;7-(1-methylpyrazol-3-yl)-6-(2-oxo-1H-quinolin-6-yl)-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 159436114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159436114 — identifiers, structure, computed properties (public domain)
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