CID 11544800

C20H22BN3O2 — CID 11544800

IUPAC—
SMILESCCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2C.[B]C#N
InChIInChI=1S/C19H22N2O2.CBN/c1-4-23-19(22)13-9-10-16-18-14(11-17(13)20(16)2)12-7-5-6-8-15(12)21(18)3;2-1-3/h5-9,16-17H,4,10-11H2,1-3H3;/t16-,17-;/m0./s1
InChIKeyYDIRFPYFNNCQNN-QJHJCNPRSA-N
MW347.23 g/mol
LogP2.61
Rot. Bonds2

About CID 11544800

CID 11544800 (PubChem CID 11544800) has the molecular formula C20H22BN3O2 and a molecular weight of 347.23 g/mol.

Molecular Properties

Compound NameCID 11544800
PubChem CID11544800
Molecular FormulaC20H22BN3O2
Molecular Weight347.23 g/mol
Exact Mass347.18
IUPAC Name—
SMILESCCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2C.[B]C#N
InChIInChI=1S/C19H22N2O2.CBN/c1-4-23-19(22)13-9-10-16-18-14(11-17(13)20(16)2)12-7-5-6-8-15(12)21(18)3;2-1-3/h5-9,16-17H,4,10-11H2,1-3H3;/t16-,17-;/m0./s1
InChIKeyYDIRFPYFNNCQNN-QJHJCNPRSA-N
XLogP2.61
TPSA58.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 11544800?
The IUPAC name of CID 11544800 (CID 11544800) is not available.
What is the SMILES notation for CID 11544800?
The canonical SMILES for CID 11544800 is CCOC(=O)C1=CC[C@H]2c3c(c4ccccc4n3C)C[C@@H]1N2C.[B]C#N.
What is the InChIKey of CID 11544800?
The InChIKey is YDIRFPYFNNCQNN-QJHJCNPRSA-N. The full InChI is InChI=1S/C19H22N2O2.CBN/c1-4-23-19(22)13-9-10-16-18-14(11-17(13)20(16)2)12-7-5-6-8-15(12)21(18)3;2-1-3/h5-9,16-17H,4,10-11H2,1-3H3;/t16-,17-;/m0./s1.
What are the key properties of CID 11544800?
CID 11544800 has a molecular weight of 347.23 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11544800 is sourced from PubChem (CID 11544800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).