CID 174115765

C21H27BN5O2 — CID 174115765

IUPAC—
SMILESCCCN(CCC)C(=O)C1=Cc2nn(Cc3ccc([B]O)cc3)cc2N=C(N)C1
InChIInChI=1S/C21H27BN5O2/c1-3-9-26(10-4-2)21(28)16-11-18-19(24-20(23)12-16)14-27(25-18)13-15-5-7-17(22-29)8-6-15/h5-8,11,14,29H,3-4,9-10,12-13H2,1-2H3,(H2,23,24)
InChIKeyKZQXPVBUDINOEO-UHFFFAOYSA-N
MW392.29 g/mol
LogP1.59
Rot. Bonds8

About CID 174115765

CID 174115765 (PubChem CID 174115765) has the molecular formula C21H27BN5O2 and a molecular weight of 392.29 g/mol.

Molecular Properties

Compound NameCID 174115765
PubChem CID174115765
Molecular FormulaC21H27BN5O2
Molecular Weight392.29 g/mol
Exact Mass392.23
IUPAC Name—
SMILESCCCN(CCC)C(=O)C1=Cc2nn(Cc3ccc([B]O)cc3)cc2N=C(N)C1
InChIInChI=1S/C21H27BN5O2/c1-3-9-26(10-4-2)21(28)16-11-18-19(24-20(23)12-16)14-27(25-18)13-15-5-7-17(22-29)8-6-15/h5-8,11,14,29H,3-4,9-10,12-13H2,1-2H3,(H2,23,24)
InChIKeyKZQXPVBUDINOEO-UHFFFAOYSA-N
XLogP1.59
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 51.59
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 174115765?
The IUPAC name of CID 174115765 (CID 174115765) is not available.
What is the SMILES notation for CID 174115765?
The canonical SMILES for CID 174115765 is CCCN(CCC)C(=O)C1=Cc2nn(Cc3ccc([B]O)cc3)cc2N=C(N)C1.
What is the InChIKey of CID 174115765?
The InChIKey is KZQXPVBUDINOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BN5O2/c1-3-9-26(10-4-2)21(28)16-11-18-19(24-20(23)12-16)14-27(25-18)13-15-5-7-17(22-29)8-6-15/h5-8,11,14,29H,3-4,9-10,12-13H2,1-2H3,(H2,23,24).
What are the key properties of CID 174115765?
CID 174115765 has a molecular weight of 392.29 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174115765 is sourced from PubChem (CID 174115765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).