(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one

C17H18N2O3 — CID 28862036

IUPAC(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccco2)Oc2cc(N)ccc21
InChIInChI=1S/C17H18N2O3/c1-11(2)10-19-14-6-5-12(18)8-15(14)22-16(17(19)20)9-13-4-3-7-21-13/h3-9,11H,10,18H2,1-2H3/b16-9+
InChIKeyGUAXMAZFTBKNGJ-CXUHLZMHSA-N
MW298.34 g/mol
LogP3.28
Rot. Bonds3

About (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one

(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one (PubChem CID 28862036) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
PubChem CID28862036
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one
SMILESCC(C)CN1C(=O)/C(=C\c2ccco2)Oc2cc(N)ccc21
InChIInChI=1S/C17H18N2O3/c1-11(2)10-19-14-6-5-12(18)8-15(14)22-16(17(19)20)9-13-4-3-7-21-13/h3-9,11H,10,18H2,1-2H3/b16-9+
InChIKeyGUAXMAZFTBKNGJ-CXUHLZMHSA-N
XLogP3.28
TPSA68.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2E)-7-amino-2-[(3-methoxyphenyl)methylidene]-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 28864385
(2E)-6-amino-2-(furan-2-ylmethylidene)-4-pentyl-1,4-benzoxazin-3-one
CID 28862110
(3Z)-3-(furan-2-ylmethylidene)-1-(2-methylpropyl)indol-2-one
CID 126120532
(2E)-7-amino-2-benzylidene-4-ethyl-1,4-benzoxazin-3-one
CID 28862928
(2E)-7-amino-4-propyl-2-(thiophen-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862313
2-[(2E)-7-amino-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N,N-dimethylacetamide
CID 28863005
2-[(2E)-7-amino-2-[(4-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28863251
(2E)-7-amino-4-pentyl-2-(pyridin-2-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862507
(2E)-7-amino-4-pentyl-2-(pyridin-4-ylmethylidene)-1,4-benzoxazin-3-one
CID 28862742
2-[(2E)-2-(furan-2-ylmethylidene)-6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 28862159
2-[(2E)-7-amino-2-[(4-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28863785
(2E)-7-amino-4-(3-hydroxypropyl)-2-[(3-methoxyphenyl)methylidene]-1,4-benzoxazin-3-one
CID 28864372

Frequently Asked Questions

What is the IUPAC name of (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one (CID 28862036) is (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one is CC(C)CN1C(=O)/C(=C\c2ccco2)Oc2cc(N)ccc21.
What is the InChIKey of (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
The InChIKey is GUAXMAZFTBKNGJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11(2)10-19-14-6-5-12(18)8-15(14)22-16(17(19)20)9-13-4-3-7-21-13/h3-9,11H,10,18H2,1-2H3/b16-9+.
What are the key properties of (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one?
(2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one has a molecular weight of 298.34 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-7-amino-2-(furan-2-ylmethylidene)-4-(2-methylpropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 28862036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).