4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one

C24H27FN2O3 — CID 97194134

IUPAC4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C24H27FN2O3/c1-4-17-5-7-20-18(10-24(28)30-23(20)9-17)12-26-19-6-8-22(21(25)11-19)27-13-15(2)29-16(3)14-27/h5-11,15-16,26H,4,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyJXGOCZNXWMNTOX-HOTGVXAUSA-N
MW410.49 g/mol
LogP4.72
Rot. Bonds5

About 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one

4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one (PubChem CID 97194134) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one
PubChem CID97194134
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(CNc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)cc(=O)oc2c1
InChIInChI=1S/C24H27FN2O3/c1-4-17-5-7-20-18(10-24(28)30-23(20)9-17)12-26-19-6-8-22(21(25)11-19)27-13-15(2)29-16(3)14-27/h5-11,15-16,26H,4,12-14H2,1-3H3/t15-,16-/m0/s1
InChIKeyJXGOCZNXWMNTOX-HOTGVXAUSA-N
XLogP4.72
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-[[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]methyl]-7-ethylchromen-2-one
CID 2101655
4-[(2-chloro-4-fluoroanilino)methyl]-7-ethylchromen-2-one
CID 9346684
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-4-(4-ethylphenyl)-4-oxobutanamide
CID 55868960
4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]-6-ethylchromen-2-one
CID 7198589
4-[[[(3R)-1-benzylpyrrolidin-3-yl]amino]methyl]-7-ethylchromen-2-one
CID 9264006
4-[(4-fluoroanilino)methyl]-7-methylchromen-2-one
CID 25146135
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-2-(4-sulfamoylphenyl)acetamide
CID 56511710
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]-2-thiophen-2-ylacetamide
CID 55877812
N-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluorophenyl]-5-nitrofuran-2-carboxamide
CID 94084965
(3S,5R)-3-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]-5-methyloxolan-2-one
CID 129424006
N-[[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]methyl]cyclobutanecarboxamide
CID 47062619
methyl 2-[(7-ethyl-2-oxochromen-4-yl)methylamino]-4,5-dimethoxybenzoate
CID 9347183

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one (CID 97194134) is 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one is CCc1ccc2c(CNc3ccc(N4C[C@H](C)O[C@@H](C)C4)c(F)c3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one?
The InChIKey is JXGOCZNXWMNTOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H27FN2O3/c1-4-17-5-7-20-18(10-24(28)30-23(20)9-17)12-26-19-6-8-22(21(25)11-19)27-13-15(2)29-16(3)14-27/h5-11,15-16,26H,4,12-14H2,1-3H3/t15-,16-/m0/s1.
What are the key properties of 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one?
4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one has a molecular weight of 410.49 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-fluoroanilino]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 97194134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).