(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

C25H26F3N3O6 — CID 23657970

IUPAC(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(O)N3)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-14-16-7-5-6-8-17(16)29-19(14)13-26(4)20(27)10-9-15-11-18-21(24-12-15)25-22(28)23(2,3)30-18;3-2(4,5)1(6)7/h5-12,22,28H,13H2,1-4H3,(H,24,25);(H,6,7)/b10-9+;
InChIKeyVAUMLQIKGIAHJJ-RRABGKBLSA-N
MW521.49 g/mol
LogP4.34
Rot. Bonds4

About (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid

(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (PubChem CID 23657970) has the molecular formula C25H26F3N3O6 and a molecular weight of 521.49 g/mol. Its IUPAC name is (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
PubChem CID23657970
Molecular FormulaC25H26F3N3O6
Molecular Weight521.49 g/mol
Exact Mass521.18
IUPAC Name(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(O)N3)oc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25N3O4.C2HF3O2/c1-14-16-7-5-6-8-17(16)29-19(14)13-26(4)20(27)10-9-15-11-18-21(24-12-15)25-22(28)23(2,3)30-18;3-2(4,5)1(6)7/h5-12,22,28H,13H2,1-4H3,(H,24,25);(H,6,7)/b10-9+;
InChIKeyVAUMLQIKGIAHJJ-RRABGKBLSA-N
XLogP4.34
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.49
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2,2-dimethyl-7-[(E)-3-[methyl-[(3-methyl-1-benzofuran-2-yl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydropyrido[3,2-b][1,4]oxazin-3-yl] 2,2,2-trifluoroacetate
CID 68911551
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66780920
(E)-3-(2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;hydron;chloride
CID 66966691
(E)-3-(2,2-dimethyl-3-oxo-1,4-dihydropyrido[2,3-b]pyrazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571771
(E)-3-(6-hydroxy-6-methyl-7-oxo-5,8-dihydro-1,8-naphthyridin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571858
(E)-3-(7-hydroxy-7-methyl-8-oxo-9H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 146571864
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxo-1,3,4,5-tetrahydropyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide;hydrochloride
CID 66967125
(E)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide;propane
CID 164917787
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)prop-2-enamide
CID 66966887
3-[(3R)-3-amino-4-oxo-1,2,3,5-tetrahydropyrido[2,3-b][1,4]diazepin-8-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide
CID 176732537
N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(2-oxospiro[4,5-dihydro-1H-pyrido[2,3-e][1,4]diazepine-3,1'-cyclopentane]-7-yl)prop-2-enamide
CID 73300989
methanesulfonic acid;N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide
CID 173018181

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid (CID 23657970) is (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)C(O)N3)oc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
The InChIKey is VAUMLQIKGIAHJJ-RRABGKBLSA-N. The full InChI is InChI=1S/C23H25N3O4.C2HF3O2/c1-14-16-7-5-6-8-17(16)29-19(14)13-26(4)20(27)10-9-15-11-18-21(24-12-15)25-22(28)23(2,3)30-18;3-2(4,5)1(6)7/h5-12,22,28H,13H2,1-4H3,(H,24,25);(H,6,7)/b10-9+;.
What are the key properties of (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid?
(E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid has a molecular weight of 521.49 g/mol, XLogP of 4.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-hydroxy-2,2-dimethyl-3,4-dihydropyrido[3,2-b][1,4]oxazin-7-yl)-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 23657970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).