(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

C23H26ClN3O3 — CID 66966691

IUPAC(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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)CN3)oc2ccccc12.[Cl-].[H+]
InChIInChI=1S/C23H25N3O3.ClH/c1-15-17-7-5-6-8-18(17)28-20(15)13-26(4)21(27)10-9-16-11-19-22(24-12-16)25-14-23(2,3)29-19;/h5-12H,13-14H2,1-4H3,(H,24,25);1H/b10-9+;
InChIKeyBBKIUTPOJFAIMH-RRABGKBLSA-N
MW427.93 g/mol
LogP1.51
Rot. Bonds4

About (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

(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 (PubChem CID 66966691) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID66966691
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name(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
SMILESCc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)CN3)oc2ccccc12.[Cl-].[H+]
InChIInChI=1S/C23H25N3O3.ClH/c1-15-17-7-5-6-8-18(17)28-20(15)13-26(4)21(27)10-9-16-11-19-22(24-12-16)25-14-23(2,3)29-19;/h5-12H,13-14H2,1-4H3,(H,24,25);1H/b10-9+;
InChIKeyBBKIUTPOJFAIMH-RRABGKBLSA-N
XLogP1.51
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.93
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)OC(C)(C)CN3)oc2ccccc12.[Cl-].[H+].
What is the InChIKey of (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?
The InChIKey is BBKIUTPOJFAIMH-RRABGKBLSA-N. The full InChI is InChI=1S/C23H25N3O3.ClH/c1-15-17-7-5-6-8-18(17)28-20(15)13-26(4)21(27)10-9-16-11-19-22(24-12-16)25-14-23(2,3)29-19;/h5-12H,13-14H2,1-4H3,(H,24,25);1H/b10-9+;.
What are the key properties of (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?
(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 has a molecular weight of 427.93 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 66966691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).