4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

C23H26BrFN2O3 — CID 4993732

IUPAC4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H26BrFN2O3/c1-13-19(22(29)27-6-8-30-9-7-27)20(15-10-14(24)4-5-16(15)25)21-17(26-13)11-23(2,3)12-18(21)28/h4-5,10,20,26H,6-9,11-12H2,1-3H3
InChIKeyIIPLOUWCOPFPAJ-UHFFFAOYSA-N
MW477.37 g/mol
LogP4.05
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one

4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 4993732) has the molecular formula C23H26BrFN2O3 and a molecular weight of 477.37 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID4993732
Molecular FormulaC23H26BrFN2O3
Molecular Weight477.37 g/mol
Exact Mass476.11
IUPAC Name4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H26BrFN2O3/c1-13-19(22(29)27-6-8-30-9-7-27)20(15-10-14(24)4-5-16(15)25)21-17(26-13)11-23(2,3)12-18(21)28/h4-5,10,20,26H,6-9,11-12H2,1-3H3
InChIKeyIIPLOUWCOPFPAJ-UHFFFAOYSA-N
XLogP4.05
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.37
LogP ≤ 54.05
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)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 4993732) is 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2cc(Br)ccc2F)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is IIPLOUWCOPFPAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrFN2O3/c1-13-19(22(29)27-6-8-30-9-7-27)20(15-10-14(24)4-5-16(15)25)21-17(26-13)11-23(2,3)12-18(21)28/h4-5,10,20,26H,6-9,11-12H2,1-3H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
4-(5-bromo-2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 477.37 g/mol, XLogP of 4.05, 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)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 4993732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).