7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one

C19H17N3O2 — CID 67024548

IUPAC7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C=C3CCCN=C3c3cccnc3)ccc2N1
InChIInChI=1S/C19H17N3O2/c23-18-12-24-17-10-13(5-6-16(17)22-18)9-14-3-2-8-21-19(14)15-4-1-7-20-11-15/h1,4-7,9-11H,2-3,8,12H2,(H,22,23)
InChIKeyHALCIFPQOCWNLO-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.08
Rot. Bonds2

About 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one

7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 67024548) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID67024548
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C=C3CCCN=C3c3cccnc3)ccc2N1
InChIInChI=1S/C19H17N3O2/c23-18-12-24-17-10-13(5-6-16(17)22-18)9-14-3-2-8-21-19(14)15-4-1-7-20-11-15/h1,4-7,9-11H,2-3,8,12H2,(H,22,23)
InChIKeyHALCIFPQOCWNLO-UHFFFAOYSA-N
XLogP3.08
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one (CID 67024548) is 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C=C3CCCN=C3c3cccnc3)ccc2N1.
What is the InChIKey of 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is HALCIFPQOCWNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2/c23-18-12-24-17-10-13(5-6-16(17)22-18)9-14-3-2-8-21-19(14)15-4-1-7-20-11-15/h1,4-7,9-11H,2-3,8,12H2,(H,22,23).
What are the key properties of 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one?
7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 319.36 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-pyridin-3-yl-3,4-dihydro-2H-pyridin-5-ylidene)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 67024548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).