(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine

C25H36F2N2OSi — CID 90122589

IUPAC(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
SMILESCC(C)[Si](O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@@H](N)c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H36F2N2OSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)24(28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13,28H2,1-6H3/t19-,22-,24-/m1/s1
InChIKeySNGLNEOTYPIRQO-ZFJSRUIDSA-N
MW446.66 g/mol
LogP7.17
Rot. Bonds6

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

(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine (PubChem CID 90122589) has the molecular formula C25H36F2N2OSi and a molecular weight of 446.66 g/mol. Its IUPAC name is (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine.

Molecular Properties

Compound Name(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
PubChem CID90122589
Molecular FormulaC25H36F2N2OSi
Molecular Weight446.66 g/mol
Exact Mass446.26
IUPAC Name(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine
SMILESCC(C)[Si](O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@@H](N)c2cccnc21)(C(C)C)C(C)C
InChIInChI=1S/C25H36F2N2OSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)24(28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13,28H2,1-6H3/t19-,22-,24-/m1/s1
InChIKeySNGLNEOTYPIRQO-ZFJSRUIDSA-N
XLogP7.17
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.66
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine?
The IUPAC name of (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine (CID 90122589) is (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine.
What is the SMILES notation for (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine?
The canonical SMILES for (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine is CC(C)[Si](O[C@@H]1CC[C@H](c2cccc(F)c2F)[C@@H](N)c2cccnc21)(C(C)C)C(C)C.
What is the InChIKey of (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine?
The InChIKey is SNGLNEOTYPIRQO-ZFJSRUIDSA-N. The full InChI is InChI=1S/C25H36F2N2OSi/c1-15(2)31(16(3)4,17(5)6)30-22-13-12-19(18-9-7-11-21(26)23(18)27)24(28)20-10-8-14-29-25(20)22/h7-11,14-17,19,22,24H,12-13,28H2,1-6H3/t19-,22-,24-/m1/s1.
What are the key properties of (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine?
(5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine has a molecular weight of 446.66 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine is sourced from PubChem (CID 90122589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).