4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

C21H22BrFN2O3 — CID 3158413

IUPAC4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3
InChIKeyUDVSDCBCIAUSSZ-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.41
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one

4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (PubChem CID 3158413) has the molecular formula C21H22BrFN2O3 and a molecular weight of 449.32 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
PubChem CID3158413
Molecular FormulaC21H22BrFN2O3
Molecular Weight449.32 g/mol
Exact Mass448.08
IUPAC Name4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CCCC2=O)N1
InChIInChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3
InChIKeyUDVSDCBCIAUSSZ-UHFFFAOYSA-N
XLogP3.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one (CID 3158413) is 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CCCC2=O)N1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
The InChIKey is UDVSDCBCIAUSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN2O3/c1-12-18(21(27)25-7-9-28-10-8-25)19(14-11-13(22)5-6-15(14)23)20-16(24-12)3-2-4-17(20)26/h5-6,11,19,24H,2-4,7-10H2,1H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one?
4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one has a molecular weight of 449.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-2-methyl-3-(morpholine-4-carbonyl)-4,6,7,8-tetrahydro-1H-quinolin-5-one is sourced from PubChem (CID 3158413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).