N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

C19H17BrF2N2O3 — CID 20887617

IUPACN-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)Nc1c(F)cc(F)cc1Br)C(=O)CO2
InChIInChI=1S/C19H17BrF2N2O3/c1-11-4-5-16-15(7-11)24(18(26)10-27-16)6-2-3-17(25)23-19-13(20)8-12(21)9-14(19)22/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25)
InChIKeyMAJJRWSRMLQPNC-UHFFFAOYSA-N
MW439.26 g/mol
LogP4.18
Rot. Bonds5

About N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide

N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (PubChem CID 20887617) has the molecular formula C19H17BrF2N2O3 and a molecular weight of 439.26 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
PubChem CID20887617
Molecular FormulaC19H17BrF2N2O3
Molecular Weight439.26 g/mol
Exact Mass438.04
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
SMILESCc1ccc2c(c1)N(CCCC(=O)Nc1c(F)cc(F)cc1Br)C(=O)CO2
InChIInChI=1S/C19H17BrF2N2O3/c1-11-4-5-16-15(7-11)24(18(26)10-27-16)6-2-3-17(25)23-19-13(20)8-12(21)9-14(19)22/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25)
InChIKeyMAJJRWSRMLQPNC-UHFFFAOYSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide with MolForge

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Related Compounds

4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 20887616
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-pyrrolidin-1-ylethyl)butanamide
CID 4104320
4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(3-morpholin-4-ylpropyl)butanamide
CID 3252883
4-hexyl-6-methyl-1,4-benzoxazin-3-one
CID 143253505
N-(2-aminoethyl)-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 39163215
N-(1,2-diphenylethyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 5047623
N-[5-(diethylamino)pentan-2-yl]-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 3511652
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296
N-(1-benzylpiperidin-4-yl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide
CID 42788025
4-[4-(3,5-dimethylpiperidin-1-yl)-4-oxobutyl]-6-methyl-1,4-benzoxazin-3-one
CID 20887570
N-[2-(dimethylamino)ethyl]-3-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46246200
N-(2-bromophenyl)-2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18774340

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide (CID 20887617) is N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is Cc1ccc2c(c1)N(CCCC(=O)Nc1c(F)cc(F)cc1Br)C(=O)CO2.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
The InChIKey is MAJJRWSRMLQPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O3/c1-11-4-5-16-15(7-11)24(18(26)10-27-16)6-2-3-17(25)23-19-13(20)8-12(21)9-14(19)22/h4-5,7-9H,2-3,6,10H2,1H3,(H,23,25).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide?
N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide has a molecular weight of 439.26 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-4-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)butanamide is sourced from PubChem (CID 20887617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).