CID 167498968

C20H17B3N2O3 — CID 167498968

IUPAC—
SMILES[B]C([B])([B])NC(=O)CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H17B3N2O3/c1-12-5-3-4-6-14(12)16-10-19(27)28-17-9-13(7-8-15(16)17)25(2)11-18(26)24-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyKLAVGGQQJSQJMC-UHFFFAOYSA-N
MW365.80 g/mol
LogP1.44
Rot. Bonds5

About CID 167498968

CID 167498968 (PubChem CID 167498968) has the molecular formula C20H17B3N2O3 and a molecular weight of 365.80 g/mol.

Molecular Properties

Compound NameCID 167498968
PubChem CID167498968
Molecular FormulaC20H17B3N2O3
Molecular Weight365.80 g/mol
Exact Mass366.15
IUPAC Name—
SMILES[B]C([B])([B])NC(=O)CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C20H17B3N2O3/c1-12-5-3-4-6-14(12)16-10-19(27)28-17-9-13(7-8-15(16)17)25(2)11-18(26)24-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyKLAVGGQQJSQJMC-UHFFFAOYSA-N
XLogP1.44
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.80
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[[2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetyl]amino]propanoic acid
CID 167498923
2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 167499128
N-[(2S)-1-hydroxypropan-2-yl]-2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetamide
CID 167498925
tert-butyl 2-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]acetate
CID 167498931
CID 167499193
CID 167499193
3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanamide
CID 167499125
(2S)-2-(methoxymethyl)-2-methyl-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]propanoic acid
CID 167498814
2-[[4-(5-fluoro-2-methylphenyl)-2-oxochromen-7-yl]-methylamino]-N-(2-hydroxyethyl)acetamide
CID 167499002
(3S)-3-[methyl-[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanoic acid
CID 167499263
3-[[4-(2,6-dimethylphenyl)-2-oxochromen-7-yl]-methylamino]propanoic acid
CID 167499010
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
N,N,2-trimethyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]prop-2-enamide
CID 167499207

Frequently Asked Questions

What is the IUPAC name of CID 167498968?
The IUPAC name of CID 167498968 (CID 167498968) is not available.
What is the SMILES notation for CID 167498968?
The canonical SMILES for CID 167498968 is [B]C([B])([B])NC(=O)CN(C)c1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of CID 167498968?
The InChIKey is KLAVGGQQJSQJMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17B3N2O3/c1-12-5-3-4-6-14(12)16-10-19(27)28-17-9-13(7-8-15(16)17)25(2)11-18(26)24-20(21,22)23/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of CID 167498968?
CID 167498968 has a molecular weight of 365.80 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167498968 is sourced from PubChem (CID 167498968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).