2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

C36H38FN7O7 — CID 177160112

About 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (PubChem CID 177160112) has the molecular formula C36H38FN7O7 and a molecular weight of 699.74 g/mol. Its IUPAC name is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• PubChem CID: 177160112
• Molecular Formula: C36H38FN7O7
• Molecular Weight: 699.74 g/mol
• Exact Mass: 699.28
• IUPAC Name: 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C1)[C@H](CCF)C2
• InChI: InChI=1S/C36H38FN7O7/c1-3-24-30(42-10-12-43(13-11-42)34(48)28-25(45)5-4-23-32(28)50-19-39-23)31(47)29-35(51-33(40-29)20-7-9-38-27(14-20)49-2)44(24)18-26(46)41-36-15-21(6-8-37)22(16-36)17-36/h4-5,7,9,14,19,21-22,45H,3,6,8,10-13,15-18H2,1-2H3,(H,41,46)/t21-,22?,36?/m1/s1
• InChIKey: BZEZSUJKMAADTD-VODFFEPPSA-N
• XLogP: 4.08
• TPSA: 169.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.74
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The IUPAC name of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide (CID 177160112) is 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide.

What is the SMILES notation for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The canonical SMILES for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)CC2)c(=O)c2nc(-c3ccnc(OC)c3)oc2n1CC(=O)NC12CC(C1)[C@H](CCF)C2.

What is the InChIKey of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

The InChIKey is BZEZSUJKMAADTD-VODFFEPPSA-N. The full InChI is InChI=1S/C36H38FN7O7/c1-3-24-30(42-10-12-43(13-11-42)34(48)28-25(45)5-4-23-32(28)50-19-39-23)31(47)29-35(51-33(40-29)20-7-9-38-27(14-20)49-2)44(24)18-26(46)41-36-15-21(6-8-37)22(16-36)17-36/h4-5,7,9,14,19,21-22,45H,3,6,8,10-13,15-18H2,1-2H3,(H,41,46)/t21-,22?,36?/m1/s1.

What are the key properties of 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide?

2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide has a molecular weight of 699.74 g/mol, XLogP of 4.08, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-ethyl-6-[4-(6-hydroxy-1,3-benzoxazole-7-carbonyl)piperazin-1-yl]-2-(2-methoxy-4-pyridinyl)-7-oxo-[1,3]oxazolo[5,4-b]pyridin-4-yl]-N-[(3S)-3-(2-fluoroethyl)-1-bicyclo[2.1.1]hexanyl]acetamide is sourced from PubChem (CID 177160112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).