CID 59774594

C18H18BN3O2 — CID 59774594

IUPAC—
SMILES[B]C(=O)N1CCC(=C(c2ccccc2)c2nnc(C3CC3)o2)CC1
InChIInChI=1S/C18H18BN3O2/c19-18(23)22-10-8-13(9-11-22)15(12-4-2-1-3-5-12)17-21-20-16(24-17)14-6-7-14/h1-5,14H,6-11H2
InChIKeyXBJPNMQOBMXYCM-UHFFFAOYSA-N
MW319.17 g/mol
LogP3.13
Rot. Bonds3

About CID 59774594

CID 59774594 (PubChem CID 59774594) has the molecular formula C18H18BN3O2 and a molecular weight of 319.17 g/mol.

Molecular Properties

Compound NameCID 59774594
PubChem CID59774594
Molecular FormulaC18H18BN3O2
Molecular Weight319.17 g/mol
Exact Mass319.15
IUPAC Name—
SMILES[B]C(=O)N1CCC(=C(c2ccccc2)c2nnc(C3CC3)o2)CC1
InChIInChI=1S/C18H18BN3O2/c19-18(23)22-10-8-13(9-11-22)15(12-4-2-1-3-5-12)17-21-20-16(24-17)14-6-7-14/h1-5,14H,6-11H2
InChIKeyXBJPNMQOBMXYCM-UHFFFAOYSA-N
XLogP3.13
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.17
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59774594?
The IUPAC name of CID 59774594 (CID 59774594) is not available.
What is the SMILES notation for CID 59774594?
The canonical SMILES for CID 59774594 is [B]C(=O)N1CCC(=C(c2ccccc2)c2nnc(C3CC3)o2)CC1.
What is the InChIKey of CID 59774594?
The InChIKey is XBJPNMQOBMXYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O2/c19-18(23)22-10-8-13(9-11-22)15(12-4-2-1-3-5-12)17-21-20-16(24-17)14-6-7-14/h1-5,14H,6-11H2.
What are the key properties of CID 59774594?
CID 59774594 has a molecular weight of 319.17 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59774594 is sourced from PubChem (CID 59774594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).