CID 163577959

C21H31FN4OSi- — CID 163577959

IUPAC—
SMILESCC(C)(C)[Si-](C)(C)OCc1cccc(N2CCN(c3cncnc3)CC2)c1F
InChIInChI=1S/C21H31FN4OSi/c1-21(2,3)28(4,5)27-15-17-7-6-8-19(20(17)22)26-11-9-25(10-12-26)18-13-23-16-24-14-18/h6-8,13-14,16H,9-12,15H2,1-5H3/q-1
InChIKeyVAOYLTMKFKVXSM-UHFFFAOYSA-N
MW402.59 g/mol
LogP4.46
Rot. Bonds5

About CID 163577959

CID 163577959 (PubChem CID 163577959) has the molecular formula C21H31FN4OSi- and a molecular weight of 402.59 g/mol.

Molecular Properties

Compound NameCID 163577959
PubChem CID163577959
Molecular FormulaC21H31FN4OSi-
Molecular Weight402.59 g/mol
Exact Mass402.23
IUPAC Name—
SMILESCC(C)(C)[Si-](C)(C)OCc1cccc(N2CCN(c3cncnc3)CC2)c1F
InChIInChI=1S/C21H31FN4OSi/c1-21(2,3)28(4,5)27-15-17-7-6-8-19(20(17)22)26-11-9-25(10-12-26)18-13-23-16-24-14-18/h6-8,13-14,16H,9-12,15H2,1-5H3/q-1
InChIKeyVAOYLTMKFKVXSM-UHFFFAOYSA-N
XLogP4.46
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 163577959?
The IUPAC name of CID 163577959 (CID 163577959) is not available.
What is the SMILES notation for CID 163577959?
The canonical SMILES for CID 163577959 is CC(C)(C)[Si-](C)(C)OCc1cccc(N2CCN(c3cncnc3)CC2)c1F.
What is the InChIKey of CID 163577959?
The InChIKey is VAOYLTMKFKVXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4OSi/c1-21(2,3)28(4,5)27-15-17-7-6-8-19(20(17)22)26-11-9-25(10-12-26)18-13-23-16-24-14-18/h6-8,13-14,16H,9-12,15H2,1-5H3/q-1.
What are the key properties of CID 163577959?
CID 163577959 has a molecular weight of 402.59 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163577959 is sourced from PubChem (CID 163577959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).