3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

C51H54F6N5O8P — CID 88564517

About 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile

3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (PubChem CID 88564517) has the molecular formula C51H54F6N5O8P and a molecular weight of 1009.98 g/mol. Its IUPAC name is 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

Molecular Properties

• Compound Name: 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
• PubChem CID: 88564517
• Molecular Formula: C51H54F6N5O8P
• Molecular Weight: 1009.98 g/mol
• Exact Mass: 1009.36
• IUPAC Name: 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile
• SMILES: CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2ccc(C(=O)N4CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC4)cc21)c1cc2c(cc1O3)N(C(=O)C(F)(F)F)C(C)(C)C=C2C
• InChI: InChI=1S/C51H54F6N5O8P/c1-27(2)62(28(3)4)71(67-19-11-16-58)70-32-14-17-59(18-15-32)43(63)31-12-13-33-36(20-31)49(69-44(33)64)37-21-34-29(5)25-47(7,8)60(45(65)50(52,53)54)39(34)23-41(37)68-42-24-40-35(22-38(42)49)30(6)26-48(9,10)61(40)46(66)51(55,56)57/h12-13,20-28,32H,11,14-15,17-19H2,1-10H3
• InChIKey: SHTKCRFQPITSGS-UHFFFAOYSA-N
• XLogP: 11.33
• TPSA: 141.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.98
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The IUPAC name of 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile (CID 88564517) is 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile.

What is the SMILES notation for 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The canonical SMILES for 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is CC1=CC(C)(C)N(C(=O)C(F)(F)F)c2cc3c(cc21)C1(OC(=O)c2ccc(C(=O)N4CCC(OP(OCCC#N)N(C(C)C)C(C)C)CC4)cc21)c1cc2c(cc1O3)N(C(=O)C(F)(F)F)C(C)(C)C=C2C.

What is the InChIKey of 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

The InChIKey is SHTKCRFQPITSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54F6N5O8P/c1-27(2)62(28(3)4)71(67-19-11-16-58)70-32-14-17-59(18-15-32)43(63)31-12-13-33-36(20-31)49(69-44(33)64)37-21-34-29(5)25-47(7,8)60(45(65)50(52,53)54)39(34)23-41(37)68-42-24-40-35(22-38(42)49)30(6)26-48(9,10)61(40)46(66)51(55,56)57/h12-13,20-28,32H,11,14-15,17-19H2,1-10H3.

What are the key properties of 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile?

3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile has a molecular weight of 1009.98 g/mol, XLogP of 11.33, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[di(propan-2-yl)amino]-[1-[7',7',9',17',19',19'-hexamethyl-1-oxo-6',20'-bis(2,2,2-trifluoroacetyl)spiro[2-benzofuran-3,13'-2-oxa-6,20-diazapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),4,8,10,15,17,21-octaene]-5-carbonyl]piperidin-4-yl]oxyphosphanyl]oxypropanenitrile is sourced from PubChem (CID 88564517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).