N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

C36H39FN8O6 — CID 176509755

About N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (PubChem CID 176509755) has the molecular formula C36H39FN8O6 and a molecular weight of 698.76 g/mol. Its IUPAC name is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• PubChem CID: 176509755
• Molecular Formula: C36H39FN8O6
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.30
• IUPAC Name: N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide
• SMILES: CCc1c(N2CCN(C(=O)c3c(O)c(F)cc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2
• InChI: InChI=1S/C36H39FN8O6/c1-2-23-29(42-9-10-43(25-6-5-24(25)42)34(49)27-30(47)21(37)13-22-32(27)51-18-38-22)31(48)28-33(41-45(40-28)20-7-11-50-12-8-20)44(23)14-26(46)39-36-15-35(16-36,17-36)19-3-4-19/h7,13,18-19,24-25,47H,2-6,8-12,14-17H2,1H3,(H,39,46)/t24-,25-,35?,36?/m0/s1
• InChIKey: SDWZLCFJLVJAFN-AKYRNLODSA-N
• XLogP: 3.34
• TPSA: 160.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The IUPAC name of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide (CID 176509755) is N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide.

What is the SMILES notation for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The canonical SMILES for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is CCc1c(N2CCN(C(=O)c3c(O)c(F)cc4ncoc34)[C@H]3CC[C@@H]32)c(=O)c2nn(C3=CCOCC3)nc2n1CC(=O)NC12CC(C3CC3)(C1)C2.

What is the InChIKey of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

The InChIKey is SDWZLCFJLVJAFN-AKYRNLODSA-N. The full InChI is InChI=1S/C36H39FN8O6/c1-2-23-29(42-9-10-43(25-6-5-24(25)42)34(49)27-30(47)21(37)13-22-32(27)51-18-38-22)31(48)28-33(41-45(40-28)20-7-11-50-12-8-20)44(23)14-26(46)39-36-15-35(16-36,17-36)19-3-4-19/h7,13,18-19,24-25,47H,2-6,8-12,14-17H2,1H3,(H,39,46)/t24-,25-,35?,36?/m0/s1.

What are the key properties of N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide?

N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide has a molecular weight of 698.76 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyclopropyl-1-bicyclo[1.1.1]pentanyl)-2-[2-(3,6-dihydro-2H-pyran-4-yl)-5-ethyl-6-[(1S,6S)-5-(5-fluoro-6-hydroxy-1,3-benzoxazole-7-carbonyl)-2,5-diazabicyclo[4.2.0]octan-2-yl]-7-oxotriazolo[4,5-b]pyridin-4-yl]acetamide is sourced from PubChem (CID 176509755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).