3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide

C21H17N3O3 — CID 134021250

IUPAC3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(c3ccccc3)c3ccccn3)cc2N1
InChIInChI=1S/C21H17N3O3/c25-19-13-27-18-10-9-15(12-17(18)23-19)21(26)24-20(14-6-2-1-3-7-14)16-8-4-5-11-22-16/h1-12,20H,13H2,(H,23,25)(H,24,26)
InChIKeyWYNJPYWONSDITA-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.93
Rot. Bonds4

About 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide

3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 134021250) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID134021250
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(c3ccccc3)c3ccccn3)cc2N1
InChIInChI=1S/C21H17N3O3/c25-19-13-27-18-10-9-15(12-17(18)23-19)21(26)24-20(14-6-2-1-3-7-14)16-8-4-5-11-22-16/h1-12,20H,13H2,(H,23,25)(H,24,26)
InChIKeyWYNJPYWONSDITA-UHFFFAOYSA-N
XLogP2.93
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-[(4-chlorophenyl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 55372147
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
N-[(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 17445442
N-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 25338126
7-chloro-N-[phenyl(pyridin-2-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 51184964
6-oxo-N-[(S)-phenyl(pyridin-2-yl)methyl]-1H-pyridine-3-carboxamide
CID 95568756
N-[(R)-(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 126444506
1-methyl-2-oxo-N-[(R)-phenyl(pyridin-2-yl)methyl]pyridine-4-carboxamide
CID 94001377
4-bromo-3-fluoro-N-[phenyl(pyridin-2-yl)methyl]benzamide
CID 86851550
N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyridine-2-carboxamide
CID 51153474

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide (CID 134021250) is 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NC(c3ccccc3)c3ccccn3)cc2N1.
What is the InChIKey of 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is WYNJPYWONSDITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-19-13-27-18-10-9-15(12-17(18)23-19)21(26)24-20(14-6-2-1-3-7-14)16-8-4-5-11-22-16/h1-12,20H,13H2,(H,23,25)(H,24,26).
What are the key properties of 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide?
3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[phenyl(pyridin-2-yl)methyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 134021250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).