(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

C24H19N3O3 — CID 44564254

IUPAC(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C2\Oc3ccccc3NC2=O)c1)NCc1ccccn1
InChIInChI=1S/C24H19N3O3/c28-23(26-16-19-8-3-4-13-25-19)12-11-17-6-5-7-18(14-17)15-22-24(29)27-20-9-1-2-10-21(20)30-22/h1-15H,16H2,(H,26,28)(H,27,29)/b12-11+,22-15-
InChIKeyKARGNBBEUCAGEM-VNPOMFIXSA-N
MW397.43 g/mol
LogP3.78
Rot. Bonds5

About (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 44564254) has the molecular formula C24H19N3O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
PubChem CID44564254
Molecular FormulaC24H19N3O3
Molecular Weight397.43 g/mol
Exact Mass397.14
IUPAC Name(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(/C=C2\Oc3ccccc3NC2=O)c1)NCc1ccccn1
InChIInChI=1S/C24H19N3O3/c28-23(26-16-19-8-3-4-13-25-19)12-11-17-6-5-7-18(14-17)15-22-24(29)27-20-9-1-2-10-21(20)30-22/h1-15H,16H2,(H,26,28)(H,27,29)/b12-11+,22-15-
InChIKeyKARGNBBEUCAGEM-VNPOMFIXSA-N
XLogP3.78
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 44564254) is (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is O=C(/C=C/c1cccc(/C=C2\Oc3ccccc3NC2=O)c1)NCc1ccccn1.
What is the InChIKey of (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
The InChIKey is KARGNBBEUCAGEM-VNPOMFIXSA-N. The full InChI is InChI=1S/C24H19N3O3/c28-23(26-16-19-8-3-4-13-25-19)12-11-17-6-5-7-18(14-17)15-22-24(29)27-20-9-1-2-10-21(20)30-22/h1-15H,16H2,(H,26,28)(H,27,29)/b12-11+,22-15-.
What are the key properties of (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide?
(E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 397.43 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(Z)-(3-oxo-4H-1,4-benzoxazin-2-ylidene)methyl]phenyl]-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 44564254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).