(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C27H27N3O3 — CID 95026648

IUPAC(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-30(4-2)21-10-8-19(9-11-21)15-25-26(31)22-12-13-24-23(27(22)33-25)17-29(18-32-24)16-20-7-5-6-14-28-20/h5-15H,3-4,16-18H2,1-2H3/b25-15-
InChIKeyFARLGFPPTKKLTG-MYYYXRDXSA-N
MW441.53 g/mol
LogP4.90
Rot. Bonds6

About (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95026648) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
PubChem CID95026648
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
SMILESCCN(CC)c1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc1
InChIInChI=1S/C27H27N3O3/c1-3-30(4-2)21-10-8-19(9-11-21)15-25-26(31)22-12-13-24-23(27(22)33-25)17-29(18-32-24)16-20-7-5-6-14-28-20/h5-15H,3-4,16-18H2,1-2H3/b25-15-
InChIKeyFARLGFPPTKKLTG-MYYYXRDXSA-N
XLogP4.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-benzylidene-8-(2-morpholin-4-ylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one;propan-2-ol
CID 71779823
(7Z)-3-[(3,4-dichlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95025647
(2Z)-7-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 95399300
(2Z)-8-[(3S)-1,1-dioxothiolan-3-yl]-2-[(4-ethylphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 25282630
11-methyl-2-(pyridin-2-ylmethyl)-1,3-dihydro-[1,3]oxazino[5,6-a]carbazole
CID 46702715
(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-9-methyl-3-(pyridin-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399640
(2Z)-2-[(2-chlorophenyl)methylidene]-8-(oxolan-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 110276290
(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399831
(2E)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-7-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1-benzofuran-3-one
CID 95025626
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
CID 95018328
(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 95399825
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl] 2-bromobenzoate
CID 95018322

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The IUPAC name of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95026648) is (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.
What is the SMILES notation for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The canonical SMILES for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is CCN(CC)c1ccc(/C=C2\Oc3c(ccc4c3CN(Cc3ccccn3)CO4)C2=O)cc1.
What is the InChIKey of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
The InChIKey is FARLGFPPTKKLTG-MYYYXRDXSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-3-30(4-2)21-10-8-19(9-11-21)15-25-26(31)22-12-13-24-23(27(22)33-25)17-29(18-32-24)16-20-7-5-6-14-28-20/h5-15H,3-4,16-18H2,1-2H3/b25-15-.
What are the key properties of (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 441.53 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[[4-(diethylamino)phenyl]methylidene]-8-(pyridin-2-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95026648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).