CID 174061080

C20H15BN6O — CID 174061080

IUPAC—
SMILES[B][C@]1(Nc2ccc3[nH]nc(-c4cnco4)c3c2)CCCc2cc(C#N)cnc21
InChIInChI=1S/C20H15BN6O/c21-20(5-1-2-13-6-12(8-22)9-24-19(13)20)25-14-3-4-16-15(7-14)18(27-26-16)17-10-23-11-28-17/h3-4,6-7,9-11,25H,1-2,5H2,(H,26,27)/t20-/m0/s1
InChIKeyYWVDBYLCWHVIIA-FQEVSTJZSA-N
MW366.19 g/mol
LogP3.25
Rot. Bonds3

About CID 174061080

CID 174061080 (PubChem CID 174061080) has the molecular formula C20H15BN6O and a molecular weight of 366.19 g/mol.

Molecular Properties

Compound NameCID 174061080
PubChem CID174061080
Molecular FormulaC20H15BN6O
Molecular Weight366.19 g/mol
Exact Mass366.14
IUPAC Name—
SMILES[B][C@]1(Nc2ccc3[nH]nc(-c4cnco4)c3c2)CCCc2cc(C#N)cnc21
InChIInChI=1S/C20H15BN6O/c21-20(5-1-2-13-6-12(8-22)9-24-19(13)20)25-14-3-4-16-15(7-14)18(27-26-16)17-10-23-11-28-17/h3-4,6-7,9-11,25H,1-2,5H2,(H,26,27)/t20-/m0/s1
InChIKeyYWVDBYLCWHVIIA-FQEVSTJZSA-N
XLogP3.25
TPSA103.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 174061080?
The IUPAC name of CID 174061080 (CID 174061080) is not available.
What is the SMILES notation for CID 174061080?
The canonical SMILES for CID 174061080 is [B][C@]1(Nc2ccc3[nH]nc(-c4cnco4)c3c2)CCCc2cc(C#N)cnc21.
What is the InChIKey of CID 174061080?
The InChIKey is YWVDBYLCWHVIIA-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H15BN6O/c21-20(5-1-2-13-6-12(8-22)9-24-19(13)20)25-14-3-4-16-15(7-14)18(27-26-16)17-10-23-11-28-17/h3-4,6-7,9-11,25H,1-2,5H2,(H,26,27)/t20-/m0/s1.
What are the key properties of CID 174061080?
CID 174061080 has a molecular weight of 366.19 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174061080 is sourced from PubChem (CID 174061080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).