(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

C25H22N2O4 — CID 39733942

IUPAC(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-18-4-3-9-26-12-18)11-21-23(28)22(31-25(16)21)10-17-5-7-20(29-2)8-6-17/h3-12H,13-15H2,1-2H3/b22-10-
InChIKeyKYBAUDRRIABFEK-YVNNLAQVSA-N
MW414.46 g/mol
LogP4.37
Rot. Bonds4

About (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one

(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 39733942) has the molecular formula C25H22N2O4 and a molecular weight of 414.46 g/mol. Its IUPAC name is (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

Compound Name(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
PubChem CID39733942
Molecular FormulaC25H22N2O4
Molecular Weight414.46 g/mol
Exact Mass414.16
IUPAC Name(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
SMILESCOc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1
InChIInChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-18-4-3-9-26-12-18)11-21-23(28)22(31-25(16)21)10-17-5-7-20(29-2)8-6-17/h3-12H,13-15H2,1-2H3/b22-10-
InChIKeyKYBAUDRRIABFEK-YVNNLAQVSA-N
XLogP4.37
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734914
(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
3-cyclopentyl-9-methyl-7-(pyridin-3-ylmethylidene)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 78149198
(7Z)-7-benzylidene-9-methyl-3-(2-morpholin-4-ylethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734942
(7Z)-3-[(2-chlorophenyl)methyl]-7-[[4-(diethylamino)phenyl]methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95025638
6,7,10-trimethyl-3-(pyridin-3-ylmethyl)-2,4-dihydropyrano[3,2-g][1,3]benzoxazin-8-one
CID 4972479
(7Z)-7-benzylidene-9-methyl-3-(oxolan-2-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276022
(7E)-3-(1,1-dioxothiolan-3-yl)-7-[(3-methoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 42649397
(7Z)-7-[(4-bromophenyl)methylidene]-3-[2-(2,4-dichlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 95399603
(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
(7Z)-3-(1,1-dioxothiolan-3-yl)-7-[(4-ethoxyphenyl)methylidene]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 110276009
(7Z)-7-[(3-fluorophenyl)methylidene]-9-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
CID 39734931

Frequently Asked Questions

What is the IUPAC name of (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The IUPAC name of (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 39733942) is (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.
What is the SMILES notation for (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The canonical SMILES for (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(Cc3cccnc3)C4)C2=O)cc1.
What is the InChIKey of (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
The InChIKey is KYBAUDRRIABFEK-YVNNLAQVSA-N. The full InChI is InChI=1S/C25H22N2O4/c1-16-24-19(14-27(15-30-24)13-18-4-3-9-26-12-18)11-21-23(28)22(31-25(16)21)10-17-5-7-20(29-2)8-6-17/h3-12H,13-15H2,1-2H3/b22-10-.
What are the key properties of (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?
(7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 414.46 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z)-7-[(4-methoxyphenyl)methylidene]-9-methyl-3-(pyridin-3-ylmethyl)-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 39733942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).