CID 176974366

C17H18ClF4N5O2Si+ — CID 176974366

IUPAC—
SMILESO=c1[nH]c(Cl)c(F)c2nc(OC[C@@]34CCC[N+]3([Si])C[C@H](F)C4)nc(NCC(F)F)c12
InChIInChI=1S/C17H18ClF4N5O2Si/c18-13-11(22)12-10(15(28)25-13)14(23-5-9(20)21)26-16(24-12)29-7-17-2-1-3-27(17,30)6-8(19)4-17/h8-9H,1-7H2,(H,25,28)(H,23,24,26)/q+1/t8-,17+,27?/m1/s1
InChIKeyPOZOAJIWCGRCIK-WZJUPVSMSA-N
MW463.90 g/mol
LogP2.34
Rot. Bonds6

About CID 176974366

CID 176974366 (PubChem CID 176974366) has the molecular formula C17H18ClF4N5O2Si+ and a molecular weight of 463.90 g/mol.

Molecular Properties

Compound NameCID 176974366
PubChem CID176974366
Molecular FormulaC17H18ClF4N5O2Si+
Molecular Weight463.90 g/mol
Exact Mass463.08
IUPAC Name—
SMILESO=c1[nH]c(Cl)c(F)c2nc(OC[C@@]34CCC[N+]3([Si])C[C@H](F)C4)nc(NCC(F)F)c12
InChIInChI=1S/C17H18ClF4N5O2Si/c18-13-11(22)12-10(15(28)25-13)14(23-5-9(20)21)26-16(24-12)29-7-17-2-1-3-27(17,30)6-8(19)4-17/h8-9H,1-7H2,(H,25,28)(H,23,24,26)/q+1/t8-,17+,27?/m1/s1
InChIKeyPOZOAJIWCGRCIK-WZJUPVSMSA-N
XLogP2.34
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176974366?
The IUPAC name of CID 176974366 (CID 176974366) is not available.
What is the SMILES notation for CID 176974366?
The canonical SMILES for CID 176974366 is O=c1[nH]c(Cl)c(F)c2nc(OC[C@@]34CCC[N+]3([Si])C[C@H](F)C4)nc(NCC(F)F)c12.
What is the InChIKey of CID 176974366?
The InChIKey is POZOAJIWCGRCIK-WZJUPVSMSA-N. The full InChI is InChI=1S/C17H18ClF4N5O2Si/c18-13-11(22)12-10(15(28)25-13)14(23-5-9(20)21)26-16(24-12)29-7-17-2-1-3-27(17,30)6-8(19)4-17/h8-9H,1-7H2,(H,25,28)(H,23,24,26)/q+1/t8-,17+,27?/m1/s1.
What are the key properties of CID 176974366?
CID 176974366 has a molecular weight of 463.90 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176974366 is sourced from PubChem (CID 176974366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).