[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane

C25H34F2N4OSi — CID 71533837

IUPAC[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H34F2N4OSi/c1-15(2)33(16(3)4,17(5)6)32-22-13-12-19(18-9-7-11-21(26)23(18)27)24(30-31-28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13H2,1-6H3/t19-,22+,24-/m0/s1
InChIKeyBZSPSYVCLODKAE-KWOQKUFVSA-N
MW472.66 g/mol
LogP8.52
Rot. Bonds7

About [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane

[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane (PubChem CID 71533837) has the molecular formula C25H34F2N4OSi and a molecular weight of 472.66 g/mol. Its IUPAC name is [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane
PubChem CID71533837
Molecular FormulaC25H34F2N4OSi
Molecular Weight472.66 g/mol
Exact Mass472.25
IUPAC Name[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane
SMILESCC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H34F2N4OSi/c1-15(2)33(16(3)4,17(5)6)32-22-13-12-19(18-9-7-11-21(26)23(18)27)24(30-31-28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13H2,1-6H3/t19-,22+,24-/m0/s1
InChIKeyBZSPSYVCLODKAE-KWOQKUFVSA-N
XLogP8.52
TPSA70.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.66
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
The IUPAC name of [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane (CID 71533837) is [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane.
What is the SMILES notation for [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
The canonical SMILES for [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane is CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N=[N+]=[N-])c2cccnc21)(C(C)C)C(C)C.
What is the InChIKey of [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is BZSPSYVCLODKAE-KWOQKUFVSA-N. The full InChI is InChI=1S/C25H34F2N4OSi/c1-15(2)33(16(3)4,17(5)6)32-22-13-12-19(18-9-7-11-21(26)23(18)27)24(30-31-28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13H2,1-6H3/t19-,22+,24-/m0/s1.
What are the key properties of [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
[(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane has a molecular weight of 472.66 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,9R)-5-azido-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane is sourced from PubChem (CID 71533837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).