4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one

C21H22FNO3 — CID 26674418

IUPAC4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN[C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc12
InChIInChI=1S/C21H22FNO3/c1-12(2)20(14-4-6-16(22)7-5-14)23-11-15-10-19(25)26-21-13(3)18(24)9-8-17(15)21/h4-10,12,20,23-24H,11H2,1-3H3/t20-/m0/s1
InChIKeyXGOKNTIKVIXIRQ-FQEVSTJZSA-N
MW355.41 g/mol
LogP4.43
Rot. Bonds5

About 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one

4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one (PubChem CID 26674418) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
PubChem CID26674418
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
SMILESCc1c(O)ccc2c(CN[C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc12
InChIInChI=1S/C21H22FNO3/c1-12(2)20(14-4-6-16(22)7-5-14)23-11-15-10-19(25)26-21-13(3)18(24)9-8-17(15)21/h4-10,12,20,23-24H,11H2,1-3H3/t20-/m0/s1
InChIKeyXGOKNTIKVIXIRQ-FQEVSTJZSA-N
XLogP4.43
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-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

4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one
CID 8992564
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[[[1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]benzene-1,3-diol
CID 43685473
4-(4-fluorophenyl)-7-hydroxy-8-methylchromen-2-one
CID 59814860
4-[[[(1R)-1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]-7-hydroxychromen-2-one
CID 8992297
4-[(2,4-dimethylanilino)methyl]-7-hydroxy-8-methylchromen-2-one
CID 9345429
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
N-[4-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methylamino]phenyl]methanesulfonamide
CID 31268490
7-hydroxy-8-methyl-4-propan-2-ylchromen-2-one
CID 76852877
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one (CID 26674418) is 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one is Cc1c(O)ccc2c(CN[C@H](c3ccc(F)cc3)C(C)C)cc(=O)oc12.
What is the InChIKey of 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
The InChIKey is XGOKNTIKVIXIRQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-12(2)20(14-4-6-16(22)7-5-14)23-11-15-10-19(25)26-21-13(3)18(24)9-8-17(15)21/h4-10,12,20,23-24H,11H2,1-3H3/t20-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one?
4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one has a molecular weight of 355.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]methyl]-7-hydroxy-8-methylchromen-2-one is sourced from PubChem (CID 26674418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).