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

C25H38Cl2F2N2OSi — CID 139270407

IUPAC(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride
SMILESCC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C.Cl.Cl
InChIInChI=1S/C25H36F2N2OSi.2ClH/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;2*1H/t19-,22+,24-;;/m0../s1
InChIKeyXVSHWNVACRGINI-JNBCVTSQSA-N
MW519.58 g/mol
LogP8.01
Rot. Bonds6

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

(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride (PubChem CID 139270407) has the molecular formula C25H38Cl2F2N2OSi and a molecular weight of 519.58 g/mol. Its IUPAC name is (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride.

Molecular Properties

Compound Name(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride
PubChem CID139270407
Molecular FormulaC25H38Cl2F2N2OSi
Molecular Weight519.58 g/mol
Exact Mass518.21
IUPAC Name(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride
SMILESCC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C.Cl.Cl
InChIInChI=1S/C25H36F2N2OSi.2ClH/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;2*1H/t19-,22+,24-;;/m0../s1
InChIKeyXVSHWNVACRGINI-JNBCVTSQSA-N
XLogP8.01
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.58
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride?
The IUPAC name of (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride (CID 139270407) is (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride.
What is the SMILES notation for (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride?
The canonical SMILES for (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride is CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](N)c2cccnc21)(C(C)C)C(C)C.Cl.Cl.
What is the InChIKey of (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride?
The InChIKey is XVSHWNVACRGINI-JNBCVTSQSA-N. The full InChI is InChI=1S/C25H36F2N2OSi.2ClH/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;2*1H/t19-,22+,24-;;/m0../s1.
What are the key properties of (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride?
(5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride has a molecular weight of 519.58 g/mol, XLogP of 8.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,9R)-6-(2,3-difluorophenyl)-9-tri(propan-2-yl)silyloxy-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-5-amine;dihydrochloride is sourced from PubChem (CID 139270407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).