CID 123195525

C21H18B11F2N4O — CID 123195525

IUPAC—
SMILESCc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H18F2N4O.B11/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;1-7-10(6)11(8(2)3)9(4)5/h2-5,10-11,17H,6-9H2,1H3;
InChIKeyKOLNFVVAPJMXMH-UHFFFAOYSA-N
MW499.33 g/mol
LogP0.47
Rot. Bonds7

About CID 123195525

CID 123195525 (PubChem CID 123195525) has the molecular formula C21H18B11F2N4O and a molecular weight of 499.33 g/mol.

Molecular Properties

Compound NameCID 123195525
PubChem CID123195525
Molecular FormulaC21H18B11F2N4O
Molecular Weight499.33 g/mol
Exact Mass501.25
IUPAC Name—
SMILESCc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.[B][B]B([B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C21H18F2N4O.B11/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;1-7-10(6)11(8(2)3)9(4)5/h2-5,10-11,17H,6-9H2,1H3;
InChIKeyKOLNFVVAPJMXMH-UHFFFAOYSA-N
XLogP0.47
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.33
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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1-[2-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]phenyl]piperidin-4-amine
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5-[3-(4-fluoro-3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
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methyl 2-fluoro-4-[5-(3-methyl-4-piperidin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]benzoate
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5-[3-(3H-benzimidazol-5-yl)-1,2,4-oxadiazol-5-yl]-2-(2-methylpiperidin-1-yl)benzonitrile
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3-bromo-5-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazole
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5-fluoro-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]benzonitrile
CID 71924088
5-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
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Frequently Asked Questions

What is the IUPAC name of CID 123195525?
The IUPAC name of CID 123195525 (CID 123195525) is not available.
What is the SMILES notation for CID 123195525?
The canonical SMILES for CID 123195525 is Cc1cc(-c2noc(-c3ccc(N4CCC(F)CC4)c(C#N)c3)n2)ccc1F.[B][B]B([B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 123195525?
The InChIKey is KOLNFVVAPJMXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O.B11/c1-13-10-14(2-4-18(13)23)20-25-21(28-26-20)15-3-5-19(16(11-15)12-24)27-8-6-17(22)7-9-27;1-7-10(6)11(8(2)3)9(4)5/h2-5,10-11,17H,6-9H2,1H3;.
What are the key properties of CID 123195525?
CID 123195525 has a molecular weight of 499.33 g/mol, XLogP of 0.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123195525 is sourced from PubChem (CID 123195525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).