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

C23H27FN2O3 — CID 647690

IUPAC4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H27FN2O3/c1-14-19(22(28)26-8-10-29-11-9-26)20(15-6-4-5-7-16(15)24)21-17(25-14)12-23(2,3)13-18(21)27/h4-7,20,25H,8-13H2,1-3H3
InChIKeyNBBYVFLGUROWEE-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.29
Rot. Bonds2

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

4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (PubChem CID 647690) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
PubChem CID647690
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one
SMILESCC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C23H27FN2O3/c1-14-19(22(28)26-8-10-29-11-9-26)20(15-6-4-5-7-16(15)24)21-17(25-14)12-23(2,3)13-18(21)27/h4-7,20,25H,8-13H2,1-3H3
InChIKeyNBBYVFLGUROWEE-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The IUPAC name of 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one (CID 647690) is 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is CC1=C(C(=O)N2CCOCC2)C(c2ccccc2F)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
The InChIKey is NBBYVFLGUROWEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-14-19(22(28)26-8-10-29-11-9-26)20(15-6-4-5-7-16(15)24)21-17(25-14)12-23(2,3)13-18(21)27/h4-7,20,25H,8-13H2,1-3H3.
What are the key properties of 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one?
4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one has a molecular weight of 398.48 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-2,7,7-trimethyl-3-(morpholine-4-carbonyl)-1,4,6,8-tetrahydroquinolin-5-one is sourced from PubChem (CID 647690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).