6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one

C14H12ClN3O2 — CID 43692882

IUPAC6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccn3)c(Cl)cc2N1
InChIInChI=1S/C14H12ClN3O2/c15-10-5-12-13(20-8-14(19)18-12)6-11(10)17-7-9-3-1-2-4-16-9/h1-6,17H,7-8H2,(H,18,19)
InChIKeyMXRAZRHGLQWGES-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.68
Rot. Bonds3

About 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one

6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43692882) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43692882
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(NCc3ccccn3)c(Cl)cc2N1
InChIInChI=1S/C14H12ClN3O2/c15-10-5-12-13(20-8-14(19)18-12)6-11(10)17-7-9-3-1-2-4-16-9/h1-6,17H,7-8H2,(H,18,19)
InChIKeyMXRAZRHGLQWGES-UHFFFAOYSA-N
XLogP2.68
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
3-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(pyridin-2-ylmethyl)propanamide
CID 22551415
6-chloro-7-[[2-(trifluoromethyl)phenyl]methylamino]-4H-1,4-benzoxazin-3-one
CID 51114030
6-chloro-7-[(1-methylimidazol-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62357430
7-amino-6-(2-pyridin-2-ylethylamino)-4H-1,4-benzoxazin-3-one
CID 43479162
7-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 102832510
6-chloro-7-[(4,5-dibromothiophen-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 102832512
6-chloro-7-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60537616
2-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-N-phenyl-N-propan-2-ylacetamide
CID 33017501
1-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]urea
CID 47033881
6-chloro-7-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 81399867
2-amino-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)acetamide
CID 43705147

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one (CID 43692882) is 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(NCc3ccccn3)c(Cl)cc2N1.
What is the InChIKey of 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is MXRAZRHGLQWGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c15-10-5-12-13(20-8-14(19)18-12)6-11(10)17-7-9-3-1-2-4-16-9/h1-6,17H,7-8H2,(H,18,19).
What are the key properties of 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one?
6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 289.72 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(pyridin-2-ylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43692882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).