6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C18H19BrN2O3 — CID 128646346

IUPAC6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CC(C4CC4)C3C3CC3)c(Br)cc2N1
InChIInChI=1S/C18H19BrN2O3/c19-13-6-14-15(24-8-16(22)20-14)5-11(13)18(23)21-7-12(9-1-2-9)17(21)10-3-4-10/h5-6,9-10,12,17H,1-4,7-8H2,(H,20,22)
InChIKeySPNYJLJOUFPSCK-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.04
Rot. Bonds3

About 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 128646346) has the molecular formula C18H19BrN2O3 and a molecular weight of 391.27 g/mol. Its IUPAC name is 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID128646346
Molecular FormulaC18H19BrN2O3
Molecular Weight391.27 g/mol
Exact Mass390.06
IUPAC Name6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2cc(C(=O)N3CC(C4CC4)C3C3CC3)c(Br)cc2N1
InChIInChI=1S/C18H19BrN2O3/c19-13-6-14-15(24-8-16(22)20-14)5-11(13)18(23)21-7-12(9-1-2-9)17(21)10-3-4-10/h5-6,9-10,12,17H,1-4,7-8H2,(H,20,22)
InChIKeySPNYJLJOUFPSCK-UHFFFAOYSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

7-acetyl-6-bromo-4H-1,4-benzoxazin-3-one
CID 43152987
6-bromo-7-(2,2-dimethylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 43340794
6-bromo-7-(4,5-dibromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 80534145
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
6-bromo-7-(5-bromothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 43463629
6-bromo-3-oxo-N-(5-oxopyrrolidin-3-yl)-4H-1,4-benzoxazine-7-carboxamide
CID 138042997
6-bromo-7-(2,5-dichlorothiophene-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 107959929
6-bromo-7-(5-chlorothiophene-2-carbonyl)-4H-1,4-benzoxazin-3-one
CID 62276102
6-(2,4-dibromobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107949715
6-bromo-7-[(4-hydroxycyclohexyl)amino]sulfanyl-4H-1,4-benzoxazin-3-one
CID 163372202
6-chloro-7-(oxolane-3-carbonyl)-4H-1,4-benzoxazin-3-one
CID 61270465
6-bromo-3-oxo-4H-1,4-benzoxazine-7-sulfonyl chloride
CID 42956278

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 128646346) is 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2cc(C(=O)N3CC(C4CC4)C3C3CC3)c(Br)cc2N1.
What is the InChIKey of 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SPNYJLJOUFPSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O3/c19-13-6-14-15(24-8-16(22)20-14)5-11(13)18(23)21-7-12(9-1-2-9)17(21)10-3-4-10/h5-6,9-10,12,17H,1-4,7-8H2,(H,20,22).
What are the key properties of 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 391.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(2,3-dicyclopropylazetidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 128646346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).