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

C25H34ClF2NOSi — CID 67115927

IUPAC[(5R,6S,9R)-5-chloro-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](Cl)c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H34ClF2NOSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-18(19-9-7-11-21(27)24(19)28)23(26)20-10-8-14-29-25(20)22/h7-11,14-18,22-23H,12-13H2,1-6H3/t18-,22+,23+/m0/s1
InChIKeyNKQVGYIGDJHNMW-CDNPAEQRSA-N
MW466.09 g/mol
LogP8.45
Rot. Bonds6

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

[(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane (PubChem CID 67115927) has the molecular formula C25H34ClF2NOSi and a molecular weight of 466.09 g/mol. Its IUPAC name is [(5R,6S,9R)-5-chloro-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[(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane
PubChem CID67115927
Molecular FormulaC25H34ClF2NOSi
Molecular Weight466.09 g/mol
Exact Mass465.21
IUPAC Name[(5R,6S,9R)-5-chloro-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](Cl)c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H34ClF2NOSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-18(19-9-7-11-21(27)24(19)28)23(26)20-10-8-14-29-25(20)22/h7-11,14-18,22-23H,12-13H2,1-6H3/t18-,22+,23+/m0/s1
InChIKeyNKQVGYIGDJHNMW-CDNPAEQRSA-N
XLogP8.45
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.09
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R,6S,9R)-5-chloro-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 [(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane (CID 67115927) is [(5R,6S,9R)-5-chloro-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 [(5R,6S,9R)-5-chloro-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 [(5R,6S,9R)-5-chloro-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](Cl)c2cccnc21)(C(C)C)C(C)C.
What is the InChIKey of [(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
The InChIKey is NKQVGYIGDJHNMW-CDNPAEQRSA-N. The full InChI is InChI=1S/C25H34ClF2NOSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-18(19-9-7-11-21(27)24(19)28)23(26)20-10-8-14-29-25(20)22/h7-11,14-18,22-23H,12-13H2,1-6H3/t18-,22+,23+/m0/s1.
What are the key properties of [(5R,6S,9R)-5-chloro-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]oxy-tri(propan-2-yl)silane?
[(5R,6S,9R)-5-chloro-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 466.09 g/mol, XLogP of 8.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S,9R)-5-chloro-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 67115927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).