1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one

C22H19NO3 — CID 9265729

IUPAC1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNC[C@@H](O)c2ccccc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C22H19NO3/c24-19(16-7-2-1-3-8-16)14-23-13-17-12-21(25)26-20-11-10-15-6-4-5-9-18(15)22(17)20/h1-12,19,23-24H,13-14H2/t19-/m1/s1
InChIKeyGWJZVBNZFLSDBE-LJQANCHMSA-N
MW345.40 g/mol
LogP3.77
Rot. Bonds5

About 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one

1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one (PubChem CID 9265729) has the molecular formula C22H19NO3 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
PubChem CID9265729
Molecular FormulaC22H19NO3
Molecular Weight345.40 g/mol
Exact Mass345.14
IUPAC Name1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one
SMILESO=c1cc(CNC[C@@H](O)c2ccccc2)c2c(ccc3ccccc32)o1
InChIInChI=1S/C22H19NO3/c24-19(16-7-2-1-3-8-16)14-23-13-17-12-21(25)26-20-11-10-15-6-4-5-9-18(15)22(17)20/h1-12,19,23-24H,13-14H2/t19-/m1/s1
InChIKeyGWJZVBNZFLSDBE-LJQANCHMSA-N
XLogP3.77
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[[(2R)-2-phenyl-2-pyrrolidin-1-ylethyl]amino]methyl]benzo[f]chromen-3-one
CID 9263113
1-[[(4-fluorophenyl)methylamino]methyl]benzo[f]chromen-3-one
CID 9256557
1-[[3-(dimethylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 4858068
methyl 4-[(3-oxobenzo[f]chromen-1-yl)methylamino]butanoate
CID 9262893
1-[(4-hydroxyanilino)methyl]benzo[f]chromen-3-one
CID 11347662
1-[[3-(tert-butylamino)propylamino]methyl]benzo[f]chromen-3-one
CID 9262898
1-[[(2-morpholin-4-yl-2-thiophen-2-ylethyl)amino]methyl]benzo[f]chromen-3-one
CID 84967087
1-[[[(2R)-1-methoxypropan-2-yl]amino]methyl]benzo[f]chromen-3-one
CID 9265711
dimethyl-[(1S)-2-[(3-oxobenzo[f]chromen-1-yl)methylazaniumyl]-1-phenylethyl]azanium
CID 9256692
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
[2-(methylamino)-2-oxoethyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8772091
1-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]benzo[f]chromen-3-one
CID 8877915

Frequently Asked Questions

What is the IUPAC name of 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one (CID 9265729) is 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one is O=c1cc(CNC[C@@H](O)c2ccccc2)c2c(ccc3ccccc32)o1.
What is the InChIKey of 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one?
The InChIKey is GWJZVBNZFLSDBE-LJQANCHMSA-N. The full InChI is InChI=1S/C22H19NO3/c24-19(16-7-2-1-3-8-16)14-23-13-17-12-21(25)26-20-11-10-15-6-4-5-9-18(15)22(17)20/h1-12,19,23-24H,13-14H2/t19-/m1/s1.
What are the key properties of 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one?
1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one has a molecular weight of 345.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[(2S)-2-hydroxy-2-phenylethyl]amino]methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 9265729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).