6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one

C21H23NO2 — CID 9264108

IUPAC6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNC[C@@H](C)c3ccccc3)c2cc1C
InChIInChI=1S/C21H23NO2/c1-14-9-19-18(11-21(23)24-20(19)10-15(14)2)13-22-12-16(3)17-7-5-4-6-8-17/h4-11,16,22H,12-13H2,1-3H3/t16-/m1/s1
InChIKeyGDSQGPYNDCYEOE-MRXNPFEDSA-N
MW321.42 g/mol
LogP4.30
Rot. Bonds5

About 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one

6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one (PubChem CID 9264108) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
PubChem CID9264108
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CNC[C@@H](C)c3ccccc3)c2cc1C
InChIInChI=1S/C21H23NO2/c1-14-9-19-18(11-21(23)24-20(19)10-15(14)2)13-22-12-16(3)17-7-5-4-6-8-17/h4-11,16,22H,12-13H2,1-3H3/t16-/m1/s1
InChIKeyGDSQGPYNDCYEOE-MRXNPFEDSA-N
XLogP4.30
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-4-[[[(2R)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264105
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
4-[[[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9256891
6-ethyl-7-hydroxy-4-[[[(2R)-2-phenylbutyl]amino]methyl]chromen-2-one
CID 8750080
6,7-dimethyl-4-[[[(1S)-1-phenyl-2-pyrazol-1-ylethyl]amino]methyl]chromen-2-one
CID 95129155
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3,3-diphenylpropanoate
CID 7795348
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
N-[2-[(6,7-dimethyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262867

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one (CID 9264108) is 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one is Cc1cc2oc(=O)cc(CNC[C@@H](C)c3ccccc3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one?
The InChIKey is GDSQGPYNDCYEOE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO2/c1-14-9-19-18(11-21(23)24-20(19)10-15(14)2)13-22-12-16(3)17-7-5-4-6-8-17/h4-11,16,22H,12-13H2,1-3H3/t16-/m1/s1.
What are the key properties of 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one?
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one has a molecular weight of 321.42 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one is sourced from PubChem (CID 9264108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).