9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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

C38H42FN7O3 — CID 177199046

About 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 177199046) has the molecular formula C38H42FN7O3 and a molecular weight of 663.80 g/mol. Its IUPAC name is 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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: 177199046
• Molecular Formula: C38H42FN7O3
• Molecular Weight: 663.80 g/mol
• Exact Mass: 663.33
• IUPAC Name: 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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: CC1CN(CC2(COc3nc(N4CC5CCC(C4)N5)c4c(n3)c3c(n5nccc45)-c4cc(O)cc5ccc(F)c(c45)C3C)CC2)CC(C)O1
• InChI: InChI=1S/C38H42FN7O3/c1-20-14-44(15-21(2)49-20)18-38(9-10-38)19-48-37-42-34-31-22(3)30-28(39)7-4-23-12-26(47)13-27(32(23)30)35(31)46-29(8-11-40-46)33(34)36(43-37)45-16-24-5-6-25(17-45)41-24/h4,7-8,11-13,20-22,24-25,41,47H,5-6,9-10,14-19H2,1-3H3
• InChIKey: BIABRAYGBLPWOF-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 100.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.80
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 177199046) is 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 CC1CN(CC2(COc3nc(N4CC5CCC(C4)N5)c4c(n3)c3c(n5nccc45)-c4cc(O)cc5ccc(F)c(c45)C3C)CC2)CC(C)O1.

What is the InChIKey of 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 BIABRAYGBLPWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42FN7O3/c1-20-14-44(15-21(2)49-20)18-38(9-10-38)19-48-37-42-34-31-22(3)30-28(39)7-4-23-12-26(47)13-27(32(23)30)35(31)46-29(8-11-40-46)33(34)36(43-37)45-16-24-5-6-25(17-45)41-24/h4,7-8,11-13,20-22,24-25,41,47H,5-6,9-10,14-19H2,1-3H3.

What are the key properties of 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 663.80 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,8-diazabicyclo[3.2.1]octan-3-yl)-11-[[1-[(2,6-dimethylmorpholin-4-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 177199046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).