1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one

C20H21NO3 — CID 18775916

IUPAC1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
SMILESCC1CN(Cc2cc(=O)oc3ccc4ccccc4c23)CC(C)O1
InChIInChI=1S/C20H21NO3/c1-13-10-21(11-14(2)23-13)12-16-9-19(22)24-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-9,13-14H,10-12H2,1-2H3
InChIKeyMPVKCONTWVYEQH-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.56
Rot. Bonds2

About 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one

1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one (PubChem CID 18775916) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one.

Molecular Properties

Compound Name1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
PubChem CID18775916
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one
SMILESCC1CN(Cc2cc(=O)oc3ccc4ccccc4c23)CC(C)O1
InChIInChI=1S/C20H21NO3/c1-13-10-21(11-14(2)23-13)12-16-9-19(22)24-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-9,13-14H,10-12H2,1-2H3
InChIKeyMPVKCONTWVYEQH-UHFFFAOYSA-N
XLogP3.56
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]benzo[f]chromen-3-one
CID 110020186
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
dimethyl-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 8931831
1-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzo[f]chromen-3-one
CID 8689958
1-[(4-benzylsulfonylpiperazin-1-yl)methyl]benzo[f]chromen-3-one
CID 38813999
1-[(2-methyl-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)methyl]benzo[f]chromen-3-one
CID 167765478
(5R,6S)-6-methyl-3-[(3-oxobenzo[f]chromen-1-yl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2633767
1-(pyrrolidin-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8901538
1-(cyclopentylsulfanylmethyl)benzo[f]chromen-3-one
CID 4821582
methyl-[(5-methylfuran-2-yl)methyl]-[(3-oxobenzo[f]chromen-1-yl)methyl]azanium
CID 9101967
1-(azocan-1-ium-1-ylmethyl)benzo[f]chromen-3-one
CID 8583520
ethyl 5-methyl-1-[(3-oxobenzo[f]chromen-1-yl)methyl]triazole-4-carboxylate
CID 155811843

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one?
The IUPAC name of 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one (CID 18775916) is 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one.
What is the SMILES notation for 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one?
The canonical SMILES for 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one is CC1CN(Cc2cc(=O)oc3ccc4ccccc4c23)CC(C)O1.
What is the InChIKey of 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one?
The InChIKey is MPVKCONTWVYEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-13-10-21(11-14(2)23-13)12-16-9-19(22)24-18-8-7-15-5-3-4-6-17(15)20(16)18/h3-9,13-14H,10-12H2,1-2H3.
What are the key properties of 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one?
1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one has a molecular weight of 323.39 g/mol, XLogP of 3.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dimethylmorpholin-4-yl)methyl]benzo[f]chromen-3-one is sourced from PubChem (CID 18775916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).