CID 66762363

C37H47F3N2O5Si — CID 66762363

IUPAC—
SMILESCC(=O)O[C@H]1c2nc(C(C)C)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)CC12CCC2)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C37H47F3N2O5Si/c1-21(2)30-28-29(36(14-16-44-17-15-36)46-32(28)23-10-11-25(37(38,39)40)24(18-23)20-41)27-26(47-48(7,8)34(4,5)6)19-35(12-9-13-35)33(31(27)42-30)45-22(3)43/h10-11,18,21,26,32-33H,9,12-17,19H2,1-8H3/t26-,32+,33-/m0/s1
InChIKeyCJEMRBGMNVYTIE-MGMSZRMWSA-N
MW684.87 g/mol
LogP9.46
Rot. Bonds5

About CID 66762363

CID 66762363 (PubChem CID 66762363) has the molecular formula C37H47F3N2O5Si and a molecular weight of 684.87 g/mol.

Molecular Properties

Compound NameCID 66762363
PubChem CID66762363
Molecular FormulaC37H47F3N2O5Si
Molecular Weight684.87 g/mol
Exact Mass684.32
IUPAC Name—
SMILESCC(=O)O[C@H]1c2nc(C(C)C)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)CC12CCC2)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1
InChIInChI=1S/C37H47F3N2O5Si/c1-21(2)30-28-29(36(14-16-44-17-15-36)46-32(28)23-10-11-25(37(38,39)40)24(18-23)20-41)27-26(47-48(7,8)34(4,5)6)19-35(12-9-13-35)33(31(27)42-30)45-22(3)43/h10-11,18,21,26,32-33H,9,12-17,19H2,1-8H3/t26-,32+,33-/m0/s1
InChIKeyCJEMRBGMNVYTIE-MGMSZRMWSA-N
XLogP9.46
TPSA90.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.87
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 66762363?
The IUPAC name of CID 66762363 (CID 66762363) is not available.
What is the SMILES notation for CID 66762363?
The canonical SMILES for CID 66762363 is CC(=O)O[C@H]1c2nc(C(C)C)c3c(c2[C@@H](O[Si](C)(C)C(C)(C)C)CC12CCC2)C1(CCOCC1)O[C@@H]3c1ccc(C(F)(F)F)c(C#N)c1.
What is the InChIKey of CID 66762363?
The InChIKey is CJEMRBGMNVYTIE-MGMSZRMWSA-N. The full InChI is InChI=1S/C37H47F3N2O5Si/c1-21(2)30-28-29(36(14-16-44-17-15-36)46-32(28)23-10-11-25(37(38,39)40)24(18-23)20-41)27-26(47-48(7,8)34(4,5)6)19-35(12-9-13-35)33(31(27)42-30)45-22(3)43/h10-11,18,21,26,32-33H,9,12-17,19H2,1-8H3/t26-,32+,33-/m0/s1.
What are the key properties of CID 66762363?
CID 66762363 has a molecular weight of 684.87 g/mol, XLogP of 9.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 66762363 is sourced from PubChem (CID 66762363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).