3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

C27H33FN6O3 — CID 91970799

About 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide

3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (PubChem CID 91970799) has the molecular formula C27H33FN6O3 and a molecular weight of 508.60 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• PubChem CID: 91970799
• Molecular Formula: C27H33FN6O3
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide
• SMILES: COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nonc5c4)C3C2)C1
• InChI: InChI=1S/C27H33FN6O3/c1-36-25-6-2-5-21(28)20(25)15-34-11-3-4-18(14-34)29-27(35)17-8-9-22-19(12-17)26(31-30-22)16-7-10-23-24(13-16)33-37-32-23/h2,5-7,10,13,17-19,22,26,30-31H,3-4,8-9,11-12,14-15H2,1H3,(H,29,35)/t17?,18-,19?,22?,26?/m1/s1
• InChIKey: RKGANPPGNJYNFA-XHENFTEQSA-N
• XLogP: 3.09
• TPSA: 104.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The IUPAC name of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide (CID 91970799) is 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide.

What is the SMILES notation for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The canonical SMILES for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is COc1cccc(F)c1CN1CCC[C@@H](NC(=O)C2CCC3NNC(c4ccc5nonc5c4)C3C2)C1.

What is the InChIKey of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

The InChIKey is RKGANPPGNJYNFA-XHENFTEQSA-N. The full InChI is InChI=1S/C27H33FN6O3/c1-36-25-6-2-5-21(28)20(25)15-34-11-3-4-18(14-34)29-27(35)17-8-9-22-19(12-17)26(31-30-22)16-7-10-23-24(13-16)33-37-32-23/h2,5-7,10,13,17-19,22,26,30-31H,3-4,8-9,11-12,14-15H2,1H3,(H,29,35)/t17?,18-,19?,22?,26?/m1/s1.

What are the key properties of 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide?

3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide has a molecular weight of 508.60 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,1,3-benzoxadiazol-5-yl)-N-[(3R)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole-5-carboxamide is sourced from PubChem (CID 91970799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).