5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane

C32H34FN5O4 — CID 162737548

About 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane

5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane (PubChem CID 162737548) has the molecular formula C32H34FN5O4 and a molecular weight of 571.65 g/mol. Its IUPAC name is 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane
• PubChem CID: 162737548
• Molecular Formula: C32H34FN5O4
• Molecular Weight: 571.65 g/mol
• Exact Mass: 571.26
• IUPAC Name: 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane
• SMILES: CC.N#Cc1ccc(COc2cccc(C3CCN(C4COCCn5c4nc4ccc(C(=O)O)cc45)CC3)n2)c(F)c1
• InChI: InChI=1S/C30H28FN5O4.C2H6/c31-23-14-19(16-32)4-5-22(23)17-40-28-3-1-2-24(33-28)20-8-10-35(11-9-20)27-18-39-13-12-36-26-15-21(30(37)38)6-7-25(26)34-29(27)36;1-2/h1-7,14-15,20,27H,8-13,17-18H2,(H,37,38);1-2H3
• InChIKey: XXKQYTJROKSQNX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.65
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane?

The IUPAC name of 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane (CID 162737548) is 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane.

What is the SMILES notation for 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane?

The canonical SMILES for 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane is CC.N#Cc1ccc(COc2cccc(C3CCN(C4COCCn5c4nc4ccc(C(=O)O)cc45)CC3)n2)c(F)c1.

What is the InChIKey of 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane?

The InChIKey is XXKQYTJROKSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O4.C2H6/c31-23-14-19(16-32)4-5-22(23)17-40-28-3-1-2-24(33-28)20-8-10-35(11-9-20)27-18-39-13-12-36-26-15-21(30(37)38)6-7-25(26)34-29(27)36;1-2/h1-7,14-15,20,27H,8-13,17-18H2,(H,37,38);1-2H3.

What are the key properties of 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane?

5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane has a molecular weight of 571.65 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]-1,2,4,5-tetrahydro-[1,4]oxazepino[4,5-a]benzimidazole-9-carboxylic acid;ethane is sourced from PubChem (CID 162737548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).