2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one

C21H19F3N2O3 — CID 139615129

IUPAC2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCONC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H19F3N2O3/c1-20(2)18(25-28-3)17(26-11-12-6-4-5-7-14(12)19(26)27)15-10-13(21(22,23)24)8-9-16(15)29-20/h4-10,25H,11H2,1-3H3
InChIKeyXKZZDUXPMVUMDW-UHFFFAOYSA-N
MW404.39 g/mol
LogP4.35
Rot. Bonds3

About 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one

2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one (PubChem CID 139615129) has the molecular formula C21H19F3N2O3 and a molecular weight of 404.39 g/mol. Its IUPAC name is 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one
PubChem CID139615129
Molecular FormulaC21H19F3N2O3
Molecular Weight404.39 g/mol
Exact Mass404.13
IUPAC Name2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one
SMILESCONC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C21H19F3N2O3/c1-20(2)18(25-28-3)17(26-11-12-6-4-5-7-14(12)19(26)27)15-10-13(21(22,23)24)8-9-16(15)29-20/h4-10,25H,11H2,1-3H3
InChIKeyXKZZDUXPMVUMDW-UHFFFAOYSA-N
XLogP4.35
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387257
2-[3-(diethylaminomethyl)-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387014
2-[3-[(2-hydroxyethylamino)methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]-3H-isoindol-1-one
CID 19387246
2-[3-(ethoxyamino)-2,2,5-trimethyl-6-nitrochromen-4-yl]-3H-isoindol-1-one
CID 150800651
1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
3-[(ethoxyamino)methyl]-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromene-6-carbonitrile
CID 19387255
N-[[6-cyano-2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]methyl]-N-methylformamide
CID 19387172
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
CID 19387292
N-[2,2-dimethyl-4-(2-oxo-1-pyridinyl)-6-(trifluoromethyl)chromen-3-yl]-N-hydroxyacetamide
CID 10135235
1-methyl-3-[2,2,5-trimethyl-6-nitro-4-(3-oxo-1H-isoindol-2-yl)chromen-3-yl]thiourea
CID 150903818
2-(trifluoromethyl)-6,12-dihydrobenzo[c][1,6]benzoxazocin-11-one
CID 154202632
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 154691455

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one (CID 139615129) is 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one is CONC1=C(N2Cc3ccccc3C2=O)c2cc(C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one?
The InChIKey is XKZZDUXPMVUMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O3/c1-20(2)18(25-28-3)17(26-11-12-6-4-5-7-14(12)19(26)27)15-10-13(21(22,23)24)8-9-16(15)29-20/h4-10,25H,11H2,1-3H3.
What are the key properties of 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one?
2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one has a molecular weight of 404.39 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxyamino)-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 139615129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).