N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

C15H12BrFN2O2 — CID 104778252

IUPACN-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1cccc2c1OCCN2
InChIInChI=1S/C15H12BrFN2O2/c16-11-8-9(4-5-12(11)17)19-15(20)10-2-1-3-13-14(10)21-7-6-18-13/h1-5,8,18H,6-7H2,(H,19,20)
InChIKeyKRQZLOGRKPDLER-UHFFFAOYSA-N
MW351.18 g/mol
LogP3.64
Rot. Bonds2

About N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide

N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (PubChem CID 104778252) has the molecular formula C15H12BrFN2O2 and a molecular weight of 351.18 g/mol. Its IUPAC name is N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
PubChem CID104778252
Molecular FormulaC15H12BrFN2O2
Molecular Weight351.18 g/mol
Exact Mass350.01
IUPAC NameN-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
SMILESO=C(Nc1ccc(F)c(Br)c1)c1cccc2c1OCCN2
InChIInChI=1S/C15H12BrFN2O2/c16-11-8-9(4-5-12(11)17)19-15(20)10-2-1-3-13-14(10)21-7-6-18-13/h1-5,8,18H,6-7H2,(H,19,20)
InChIKeyKRQZLOGRKPDLER-UHFFFAOYSA-N
XLogP3.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.18
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-bromo-4-fluorophenyl)-2-hydrazinylbenzamide
CID 113452479
N-pyridazin-3-yl-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 116786796
2-(5-chloro-2-fluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 103052467
2-(2,5-difluorophenyl)-1-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)ethanone
CID 116610587
(3,5-difluorophenyl)-(3,4-dihydro-2H-1,4-benzoxazin-8-yl)methanone
CID 116610705
N-(3-bromo-4-fluorophenyl)-1H-indole-4-carboxamide
CID 115672322
N-(thiatriazol-5-yl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114912509
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide
CID 114387518
N-(3,4-difluorophenyl)-4-hydroxy-3,4-dihydro-2H-chromene-8-carboxamide
CID 134348335
N-(3-bromo-4-fluorophenyl)-2,5-difluorobenzamide
CID 115661483
N-(3-bromo-4-fluorophenyl)-2-(ethylamino)benzamide
CID 104779865
N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60610928

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide (CID 104778252) is N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is O=C(Nc1ccc(F)c(Br)c1)c1cccc2c1OCCN2.
What is the InChIKey of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
The InChIKey is KRQZLOGRKPDLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN2O2/c16-11-8-9(4-5-12(11)17)19-15(20)10-2-1-3-13-14(10)21-7-6-18-13/h1-5,8,18H,6-7H2,(H,19,20).
What are the key properties of N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide?
N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide has a molecular weight of 351.18 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-fluorophenyl)-3,4-dihydro-2H-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 104778252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).