CID 164600644

C21H23F3N7O2Se — CID 164600644

IUPAC—
SMILESCC.CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(C#N)n2)c2cnc3cc(F)nn3c21.C[Se]
InChIInChI=1S/C18H14F3N7O2.C2H6.CH3Se/c1-18(2)4-8(9-6-23-13-3-11(19)27-28(13)14(9)18)15(29)26-12-7-24-16(30-17(20)21)10(5-22)25-12;2*1-2/h3,6-8,17H,4H2,1-2H3,(H,25,26,29);1-2H3;1H3
InChIKeyYDZWMFMQNZGRIQ-UHFFFAOYSA-N
MW541.42 g/mol
LogP3.76
Rot. Bonds4

About CID 164600644

CID 164600644 (PubChem CID 164600644) has the molecular formula C21H23F3N7O2Se and a molecular weight of 541.42 g/mol.

Molecular Properties

Compound NameCID 164600644
PubChem CID164600644
Molecular FormulaC21H23F3N7O2Se
Molecular Weight541.42 g/mol
Exact Mass542.10
IUPAC Name—
SMILESCC.CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(C#N)n2)c2cnc3cc(F)nn3c21.C[Se]
InChIInChI=1S/C18H14F3N7O2.C2H6.CH3Se/c1-18(2)4-8(9-6-23-13-3-11(19)27-28(13)14(9)18)15(29)26-12-7-24-16(30-17(20)21)10(5-22)25-12;2*1-2/h3,6-8,17H,4H2,1-2H3,(H,25,26,29);1-2H3;1H3
InChIKeyYDZWMFMQNZGRIQ-UHFFFAOYSA-N
XLogP3.76
TPSA118.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 164600644?
The IUPAC name of CID 164600644 (CID 164600644) is not available.
What is the SMILES notation for CID 164600644?
The canonical SMILES for CID 164600644 is CC.CC1(C)CC(C(=O)Nc2cnc(OC(F)F)c(C#N)n2)c2cnc3cc(F)nn3c21.C[Se].
What is the InChIKey of CID 164600644?
The InChIKey is YDZWMFMQNZGRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O2.C2H6.CH3Se/c1-18(2)4-8(9-6-23-13-3-11(19)27-28(13)14(9)18)15(29)26-12-7-24-16(30-17(20)21)10(5-22)25-12;2*1-2/h3,6-8,17H,4H2,1-2H3,(H,25,26,29);1-2H3;1H3.
What are the key properties of CID 164600644?
CID 164600644 has a molecular weight of 541.42 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164600644 is sourced from PubChem (CID 164600644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).