bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane

C79H87F18N11O7 — CID 159480397

IUPACbis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane
SMILESC1CCOC1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN=[N+]=[N-])CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O2.2C25H27F6N3O2.C4H8O/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-15-23(18-5-3-2-4-6-18)8-7-22(13-33-35-32)14-36(23)12-21(37)34-22;2*1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32)14-34(23)12-21(35)33-22;1-2-4-5-3-1/h2-6,9-11,16H,7-8,12-15H2,1H3,(H,34,37);2*2-6,9-11,16H,7-8,12-15,32H2,1H3,(H,33,35);1-4H2/t3*16-,22+,23-;/m111./s1
InChIKeyLWXTZDGGVCKXRW-TWPDEMCNSA-N
MW1644.60 g/mol
LogP16.01
Rot. Bonds19

About bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane

bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane (PubChem CID 159480397) has the molecular formula C79H87F18N11O7 and a molecular weight of 1644.60 g/mol. Its IUPAC name is bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane.

Molecular Properties

Compound Namebis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane
PubChem CID159480397
Molecular FormulaC79H87F18N11O7
Molecular Weight1644.60 g/mol
Exact Mass1643.65
IUPAC Namebis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane
SMILESC1CCOC1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN=[N+]=[N-])CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C25H25F6N5O2.2C25H27F6N3O2.C4H8O/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-15-23(18-5-3-2-4-6-18)8-7-22(13-33-35-32)14-36(23)12-21(37)34-22;2*1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32)14-34(23)12-21(35)33-22;1-2-4-5-3-1/h2-6,9-11,16H,7-8,12-15H2,1H3,(H,34,37);2*2-6,9-11,16H,7-8,12-15,32H2,1H3,(H,33,35);1-4H2/t3*16-,22+,23-;/m111./s1
InChIKeyLWXTZDGGVCKXRW-TWPDEMCNSA-N
XLogP16.01
TPSA234.74 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms115
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001644.60
LogP ≤ 516.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane?
The IUPAC name of bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane (CID 159480397) is bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane.
What is the SMILES notation for bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane?
The canonical SMILES for bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane is C1CCOC1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN)CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H](OC[C@@]1(c2ccccc2)CC[C@]2(CN=[N+]=[N-])CN1CC(=O)N2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane?
The InChIKey is LWXTZDGGVCKXRW-TWPDEMCNSA-N. The full InChI is InChI=1S/C25H25F6N5O2.2C25H27F6N3O2.C4H8O/c1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)38-15-23(18-5-3-2-4-6-18)8-7-22(13-33-35-32)14-36(23)12-21(37)34-22;2*1-16(17-9-19(24(26,27)28)11-20(10-17)25(29,30)31)36-15-23(18-5-3-2-4-6-18)8-7-22(13-32)14-34(23)12-21(35)33-22;1-2-4-5-3-1/h2-6,9-11,16H,7-8,12-15H2,1H3,(H,34,37);2*2-6,9-11,16H,7-8,12-15,32H2,1H3,(H,33,35);1-4H2/t3*16-,22+,23-;/m111./s1.
What are the key properties of bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane?
bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane has a molecular weight of 1644.60 g/mol, XLogP of 16.01, 19 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((5S,8S)-5-(aminomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one);(5R,8S)-5-(azidomethyl)-8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,4-diazabicyclo[3.3.1]nonan-3-one;oxolane is sourced from PubChem (CID 159480397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).