methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate

C23H27FN2O3 — CID 67442498

IUPACmethyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2
InChIInChI=1S/C23H27FN2O3/c1-23(2)14-18-17(22(27)28-3)7-8-19(24)20(18)25-21(23)15-5-4-6-16(13-15)26-9-11-29-12-10-26/h4-8,13,21,25H,9-12,14H2,1-3H3
InChIKeyJPLNXLRAEUTJRO-UHFFFAOYSA-N
MW398.48 g/mol
LogP4.18
Rot. Bonds3

About methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate

methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate (PubChem CID 67442498) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate.

Molecular Properties

Compound Namemethyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate
PubChem CID67442498
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Namemethyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate
SMILESCOC(=O)c1ccc(F)c2c1CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2
InChIInChI=1S/C23H27FN2O3/c1-23(2)14-18-17(22(27)28-3)7-8-19(24)20(18)25-21(23)15-5-4-6-16(13-15)26-9-11-29-12-10-26/h4-8,13,21,25H,9-12,14H2,1-3H3
InChIKeyJPLNXLRAEUTJRO-UHFFFAOYSA-N
XLogP4.18
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate?
The IUPAC name of methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate (CID 67442498) is methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate.
What is the SMILES notation for methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate?
The canonical SMILES for methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate is COC(=O)c1ccc(F)c2c1CC(C)(C)C(c1cccc(N3CCOCC3)c1)N2.
What is the InChIKey of methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate?
The InChIKey is JPLNXLRAEUTJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-23(2)14-18-17(22(27)28-3)7-8-19(24)20(18)25-21(23)15-5-4-6-16(13-15)26-9-11-29-12-10-26/h4-8,13,21,25H,9-12,14H2,1-3H3.
What are the key properties of methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate?
methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate has a molecular weight of 398.48 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-fluoro-3,3-dimethyl-2-(3-morpholin-4-ylphenyl)-2,4-dihydro-1H-quinoline-5-carboxylate is sourced from PubChem (CID 67442498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).