CID 174090966

C17H20B3N7O — CID 174090966

IUPAC—
SMILES[B]C([B])([B])n1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)CC3)nc21
InChIInChI=1S/C17H20B3N7O/c1-9-7-13(26-25-9)22-15-12-8-21-27(17(18,19)20)16(12)24-14(23-15)10-3-5-11(28-2)6-4-10/h7-8,10-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyNZNAMAZKJXZUPF-UHFFFAOYSA-N
MW370.83 g/mol
LogP1.35
Rot. Bonds5

About CID 174090966

CID 174090966 (PubChem CID 174090966) has the molecular formula C17H20B3N7O and a molecular weight of 370.83 g/mol.

Molecular Properties

Compound NameCID 174090966
PubChem CID174090966
Molecular FormulaC17H20B3N7O
Molecular Weight370.83 g/mol
Exact Mass371.20
IUPAC Name—
SMILES[B]C([B])([B])n1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)CC3)nc21
InChIInChI=1S/C17H20B3N7O/c1-9-7-13(26-25-9)22-15-12-8-21-27(17(18,19)20)16(12)24-14(23-15)10-3-5-11(28-2)6-4-10/h7-8,10-11H,3-6H2,1-2H3,(H2,22,23,24,25,26)
InChIKeyNZNAMAZKJXZUPF-UHFFFAOYSA-N
XLogP1.35
TPSA93.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 174090966?
The IUPAC name of CID 174090966 (CID 174090966) is not available.
What is the SMILES notation for CID 174090966?
The canonical SMILES for CID 174090966 is [B]C([B])([B])n1ncc2c(Nc3cc(C)[nH]n3)nc(C3CCC(OC)CC3)nc21.
What is the InChIKey of CID 174090966?
The InChIKey is NZNAMAZKJXZUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20B3N7O/c1-9-7-13(26-25-9)22-15-12-8-21-27(17(18,19)20)16(12)24-14(23-15)10-3-5-11(28-2)6-4-10/h7-8,10-11H,3-6H2,1-2H3,(H2,22,23,24,25,26).
What are the key properties of CID 174090966?
CID 174090966 has a molecular weight of 370.83 g/mol, XLogP of 1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174090966 is sourced from PubChem (CID 174090966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).