1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one

C20H19F5N2O3 — CID 19386931

IUPAC1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
SMILESCN(O)CC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H19F5N2O3/c1-18(2)14(11-26(3)29)17(27-9-5-4-6-16(27)28)13-10-12(7-8-15(13)30-18)19(21,22)20(23,24)25/h4-10,29H,11H2,1-3H3
InChIKeyZRDVWDOTIFCRBI-UHFFFAOYSA-N
MW430.37 g/mol
LogP4.25
Rot. Bonds4

About 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one

1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one (PubChem CID 19386931) has the molecular formula C20H19F5N2O3 and a molecular weight of 430.37 g/mol. Its IUPAC name is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
PubChem CID19386931
Molecular FormulaC20H19F5N2O3
Molecular Weight430.37 g/mol
Exact Mass430.13
IUPAC Name1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one
SMILESCN(O)CC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C
InChIInChI=1S/C20H19F5N2O3/c1-18(2)14(11-26(3)29)17(27-9-5-4-6-16(27)28)13-10-12(7-8-15(13)30-18)19(21,22)20(23,24)25/h4-10,29H,11H2,1-3H3
InChIKeyZRDVWDOTIFCRBI-UHFFFAOYSA-N
XLogP4.25
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one?
The IUPAC name of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one (CID 19386931) is 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one.
What is the SMILES notation for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one?
The canonical SMILES for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one is CN(O)CC1=C(n2ccccc2=O)c2cc(C(F)(F)C(F)(F)F)ccc2OC1(C)C.
What is the InChIKey of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one?
The InChIKey is ZRDVWDOTIFCRBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F5N2O3/c1-18(2)14(11-26(3)29)17(27-9-5-4-6-16(27)28)13-10-12(7-8-15(13)30-18)19(21,22)20(23,24)25/h4-10,29H,11H2,1-3H3.
What are the key properties of 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one?
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one has a molecular weight of 430.37 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-(1,1,2,2,2-pentafluoroethyl)chromen-4-yl]pyridin-2-one is sourced from PubChem (CID 19386931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).