tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

C39H41ClFN7O5 — CID 140717895

About tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate

tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (PubChem CID 140717895) has the molecular formula C39H41ClFN7O5 and a molecular weight of 742.25 g/mol. Its IUPAC name is tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• PubChem CID: 140717895
• Molecular Formula: C39H41ClFN7O5
• Molecular Weight: 742.25 g/mol
• Exact Mass: 741.28
• IUPAC Name: tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate
• SMILES: CC(C)c1nnc2n1CCN(c1cccc3c1CCN(C(=O)[C@@H]1CC(c4cccc(Cl)c4F)=NO1)[C@@H]3C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C2
• InChI: InChI=1S/C39H41ClFN7O5/c1-22(2)35-44-43-32-21-46(18-19-47(32)35)30-11-7-8-26-25(30)16-17-48(37(50)31-20-29(45-53-31)27-9-6-10-28(40)33(27)41)34(26)36(49)42-24-14-12-23(13-15-24)38(51)52-39(3,4)5/h6-15,22,31,34H,16-21H2,1-5H3,(H,42,49)/t31-,34-/m0/s1
• InChIKey: NDSJHJSFHKSHRA-VBTAUBHQSA-N
• XLogP: 6.43
• TPSA: 131.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.25
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate (CID 140717895) is tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is CC(C)c1nnc2n1CCN(c1cccc3c1CCN(C(=O)[C@@H]1CC(c4cccc(Cl)c4F)=NO1)[C@@H]3C(=O)Nc1ccc(C(=O)OC(C)(C)C)cc1)C2.

What is the InChIKey of tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

The InChIKey is NDSJHJSFHKSHRA-VBTAUBHQSA-N. The full InChI is InChI=1S/C39H41ClFN7O5/c1-22(2)35-44-43-32-21-46(18-19-47(32)35)30-11-7-8-26-25(30)16-17-48(37(50)31-20-29(45-53-31)27-9-6-10-28(40)33(27)41)34(26)36(49)42-24-14-12-23(13-15-24)38(51)52-39(3,4)5/h6-15,22,31,34H,16-21H2,1-5H3,(H,42,49)/t31-,34-/m0/s1.

What are the key properties of tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate?

tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate has a molecular weight of 742.25 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1S)-2-[(5S)-3-(3-chloro-2-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-3,4-dihydro-1H-isoquinoline-1-carbonyl]amino]benzoate is sourced from PubChem (CID 140717895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).