(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C40H51N11O2S — CID 176947152

About (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176947152) has the molecular formula C40H51N11O2S and a molecular weight of 749.99 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176947152
• Molecular Formula: C40H51N11O2S
• Molecular Weight: 749.99 g/mol
• Exact Mass: 749.39
• IUPAC Name: (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CC(C)c1cn(C(=O)N2C(C(C)C)CC3C(c4cc(-c5noc6c5CCC[C@@]65CCCc6sc(N)c(C#N)c65)nc(N5CCCNC[C@@H]5C)n4)CC32)nn1
• InChI: InChI=1S/C40H51N11O2S/c1-21(2)30-20-50(48-46-30)39(52)51-31(22(3)4)16-26-25(15-32(26)51)28-17-29(45-38(44-28)49-14-8-13-43-19-23(49)5)35-24-9-6-11-40(36(24)53-47-35)12-7-10-33-34(40)27(18-41)37(42)54-33/h17,20-23,25-26,31-32,43H,6-16,19,42H2,1-5H3/t23-,25?,26?,31?,32?,40-/m0/s1
• InChIKey: BVUJFXXUKJGLRY-KIGKCVHDSA-N
• XLogP: 6.38
• TPSA: 167.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.99
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176947152) is (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C)c1cn(C(=O)N2C(C(C)C)CC3C(c4cc(-c5noc6c5CCC[C@@]65CCCc6sc(N)c(C#N)c65)nc(N5CCCNC[C@@H]5C)n4)CC32)nn1.

What is the InChIKey of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is BVUJFXXUKJGLRY-KIGKCVHDSA-N. The full InChI is InChI=1S/C40H51N11O2S/c1-21(2)30-20-50(48-46-30)39(52)51-31(22(3)4)16-26-25(15-32(26)51)28-17-29(45-38(44-28)49-14-8-13-43-19-23(49)5)35-24-9-6-11-40(36(24)53-47-35)12-7-10-33-34(40)27(18-41)37(42)54-33/h17,20-23,25-26,31-32,43H,6-16,19,42H2,1-5H3/t23-,25?,26?,31?,32?,40-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 749.99 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]-6-[3-propan-2-yl-2-(4-propan-2-yltriazole-1-carbonyl)-2-azabicyclo[3.2.0]heptan-6-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176947152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).