CID 166076661

C21H15B2F2N5O — CID 166076661

IUPAC—
SMILES[B]C12B(F)c3cc(-c4cnc(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12
InChIInChI=1S/C21H15B2F2N5O/c1-27-8-13-5-12(9-29-19(13)26)11-6-16-15(17(24)7-11)10-30-20(31)14-3-2-4-28-18(14)21(30,22)23(16)25/h2-9H,10H2,1H3,(H2,26,29)/b27-8+
InChIKeyWXPANIHCPAQWRV-FLUNURKVSA-N
MW413.01 g/mol
LogP1.61
Rot. Bonds2

About CID 166076661

CID 166076661 (PubChem CID 166076661) has the molecular formula C21H15B2F2N5O and a molecular weight of 413.01 g/mol.

Molecular Properties

Compound NameCID 166076661
PubChem CID166076661
Molecular FormulaC21H15B2F2N5O
Molecular Weight413.01 g/mol
Exact Mass413.14
IUPAC Name—
SMILES[B]C12B(F)c3cc(-c4cnc(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12
InChIInChI=1S/C21H15B2F2N5O/c1-27-8-13-5-12(9-29-19(13)26)11-6-16-15(17(24)7-11)10-30-20(31)14-3-2-4-28-18(14)21(30,22)23(16)25/h2-9H,10H2,1H3,(H2,26,29)/b27-8+
InChIKeyWXPANIHCPAQWRV-FLUNURKVSA-N
XLogP1.61
TPSA84.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.01
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166076661?
The IUPAC name of CID 166076661 (CID 166076661) is not available.
What is the SMILES notation for CID 166076661?
The canonical SMILES for CID 166076661 is [B]C12B(F)c3cc(-c4cnc(N)c(/C=N/C)c4)cc(F)c3CN1C(=O)c1cccnc12.
What is the InChIKey of CID 166076661?
The InChIKey is WXPANIHCPAQWRV-FLUNURKVSA-N. The full InChI is InChI=1S/C21H15B2F2N5O/c1-27-8-13-5-12(9-29-19(13)26)11-6-16-15(17(24)7-11)10-30-20(31)14-3-2-4-28-18(14)21(30,22)23(16)25/h2-9H,10H2,1H3,(H2,26,29)/b27-8+.
What are the key properties of CID 166076661?
CID 166076661 has a molecular weight of 413.01 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166076661 is sourced from PubChem (CID 166076661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).