2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide

C32H34F3N7O6 — CID 177160020

About 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide

2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide (PubChem CID 177160020) has the molecular formula C32H34F3N7O6 and a molecular weight of 669.66 g/mol. Its IUPAC name is 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide
• PubChem CID: 177160020
• Molecular Formula: C32H34F3N7O6
• Molecular Weight: 669.66 g/mol
• Exact Mass: 669.25
• IUPAC Name: 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2oc(N(C)C)nc2n1CC(=O)NC12CC1[C@H](C(F)(F)F)C2
• InChI: InChI=1S/C32H34F3N7O6/c1-4-18-24(40-9-10-41(20-7-6-19(20)40)29(46)23-21(43)8-5-17-26(23)47-14-36-17)25(45)27-28(37-30(48-27)39(2)3)42(18)13-22(44)38-31-11-15(31)16(12-31)32(33,34)35/h5,8,14-16,19-20,43H,4,6-7,9-13H2,1-3H3,(H,38,44)/t15?,16-,19+,20+,31?/m1/s1
• InChIKey: KPRSHRNBZPSIRL-YIHDEINTSA-N
• XLogP: 3.42
• TPSA: 150.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.66
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide?

The IUPAC name of 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide (CID 177160020) is 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide.

What is the SMILES notation for 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide?

The canonical SMILES for 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)ccc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2oc(N(C)C)nc2n1CC(=O)NC12CC1[C@H](C(F)(F)F)C2.

What is the InChIKey of 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide?

The InChIKey is KPRSHRNBZPSIRL-YIHDEINTSA-N. The full InChI is InChI=1S/C32H34F3N7O6/c1-4-18-24(40-9-10-41(20-7-6-19(20)40)29(46)23-21(43)8-5-17-26(23)47-14-36-17)25(45)27-28(37-30(48-27)39(2)3)42(18)13-22(44)38-31-11-15(31)16(12-31)32(33,34)35/h5,8,14-16,19-20,43H,4,6-7,9-13H2,1-3H3,(H,38,44)/t15?,16-,19+,20+,31?/m1/s1.

What are the key properties of 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide?

2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide has a molecular weight of 669.66 g/mol, XLogP of 3.42, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(dimethylamino)-5-ethyl-6-[(1S,6S)-5-(6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxo-[1,3]oxazolo[4,5-b]pyridin-4-yl]-N-[(3R)-3-(trifluoromethyl)-1-bicyclo[2.1.0]pentanyl]acetamide is sourced from PubChem (CID 177160020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).