2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide

C19H20BrFN2O2 — CID 24551481

IUPAC2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
SMILESCCN1CC(CN(C)C(=O)c2cc(F)ccc2Br)Oc2ccccc21
InChIInChI=1S/C19H20BrFN2O2/c1-3-23-12-14(25-18-7-5-4-6-17(18)23)11-22(2)19(24)15-10-13(21)8-9-16(15)20/h4-10,14H,3,11-12H2,1-2H3
InChIKeyDAMIKTTWJUVSNM-UHFFFAOYSA-N
MW407.28 g/mol
LogP3.95
Rot. Bonds4

About 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide

2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide (PubChem CID 24551481) has the molecular formula C19H20BrFN2O2 and a molecular weight of 407.28 g/mol. Its IUPAC name is 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
PubChem CID24551481
Molecular FormulaC19H20BrFN2O2
Molecular Weight407.28 g/mol
Exact Mass406.07
IUPAC Name2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide
SMILESCCN1CC(CN(C)C(=O)c2cc(F)ccc2Br)Oc2ccccc21
InChIInChI=1S/C19H20BrFN2O2/c1-3-23-12-14(25-18-7-5-4-6-17(18)23)11-22(2)19(24)15-10-13(21)8-9-16(15)20/h4-10,14H,3,11-12H2,1-2H3
InChIKeyDAMIKTTWJUVSNM-UHFFFAOYSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide (CID 24551481) is 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide is CCN1CC(CN(C)C(=O)c2cc(F)ccc2Br)Oc2ccccc21.
What is the InChIKey of 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide?
The InChIKey is DAMIKTTWJUVSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2/c1-3-23-12-14(25-18-7-5-4-6-17(18)23)11-22(2)19(24)15-10-13(21)8-9-16(15)20/h4-10,14H,3,11-12H2,1-2H3.
What are the key properties of 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide?
2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide has a molecular weight of 407.28 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-ethyl-2,3-dihydro-1,4-benzoxazin-2-yl)methyl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 24551481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).