9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol

C39H42F3N7O3 — CID 177198884

About 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol

9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol (PubChem CID 177198884) has the molecular formula C39H42F3N7O3 and a molecular weight of 713.81 g/mol. Its IUPAC name is 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol.

Molecular Properties

• Compound Name: 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol
• PubChem CID: 177198884
• Molecular Formula: C39H42F3N7O3
• Molecular Weight: 713.81 g/mol
• Exact Mass: 713.33
• IUPAC Name: 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol
• SMILES: COC1CCN(CC2(COc3nc(N4CCC5CNC(C5)C4)c4c(n3)c3c(n5nccc45)-c4cc(O)cc5ccc(F)c(c45)C3C)CC2(F)F)CC1
• InChI: InChI=1S/C39H42F3N7O3/c1-21-30-28(40)4-3-23-14-25(50)15-27(32(23)30)35-31(21)34-33(29-5-9-44-49(29)35)36(48-12-6-22-13-24(17-48)43-16-22)46-37(45-34)52-20-38(18-39(38,41)42)19-47-10-7-26(51-2)8-11-47/h3-5,9,14-15,21-22,24,26,43,50H,6-8,10-13,16-20H2,1-2H3
• InChIKey: UBEAEBGJEMEDLJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 100.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The IUPAC name of 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol (CID 177198884) is 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol.

What is the SMILES notation for 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The canonical SMILES for 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol is COC1CCN(CC2(COc3nc(N4CCC5CNC(C5)C4)c4c(n3)c3c(n5nccc45)-c4cc(O)cc5ccc(F)c(c45)C3C)CC2(F)F)CC1.

What is the InChIKey of 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

The InChIKey is UBEAEBGJEMEDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F3N7O3/c1-21-30-28(40)4-3-23-14-25(50)15-27(32(23)30)35-31(21)34-33(29-5-9-44-49(29)35)36(48-12-6-22-13-24(17-48)43-16-22)46-37(45-34)52-20-38(18-39(38,41)42)19-47-10-7-26(51-2)8-11-47/h3-5,9,14-15,21-22,24,26,43,50H,6-8,10-13,16-20H2,1-2H3.

What are the key properties of 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol?

9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol has a molecular weight of 713.81 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-11-[[2,2-difluoro-1-[(4-methoxypiperidin-1-yl)methyl]cyclopropyl]methoxy]-17-fluoro-15-methyl-3,4,10,12-tetrazahexacyclo[14.7.1.02,14.03,7.08,13.020,24]tetracosa-1(24),2(14),4,6,8(13),9,11,16,18,20,22-undecaen-22-ol is sourced from PubChem (CID 177198884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).