methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate

C22H22FN3O3 — CID 2321110

IUPACmethyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1/C(=C\N2CCCc3ccccc32)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,13,19-20H,4,6,12H2,1H3,(H2,24,25,28)/b17-13+/t19-,20+/m0/s1
InChIKeyZRCLUFXBILLWMZ-RMEHMHSISA-N
MW395.43 g/mol
LogP3.26
Rot. Bonds3

About methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate

methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate (PubChem CID 2321110) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate.

Molecular Properties

Compound Namemethyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
PubChem CID2321110
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Namemethyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate
SMILESCOC(=O)[C@H]1/C(=C\N2CCCc3ccccc32)NC(=O)N[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,13,19-20H,4,6,12H2,1H3,(H2,24,25,28)/b17-13+/t19-,20+/m0/s1
InChIKeyZRCLUFXBILLWMZ-RMEHMHSISA-N
XLogP3.26
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The IUPAC name of methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate (CID 2321110) is methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate.
What is the SMILES notation for methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The canonical SMILES for methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate is COC(=O)[C@H]1/C(=C\N2CCCc3ccccc32)NC(=O)N[C@@H]1c1ccc(F)cc1.
What is the InChIKey of methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
The InChIKey is ZRCLUFXBILLWMZ-RMEHMHSISA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-29-21(27)19-17(13-26-12-4-6-14-5-2-3-7-18(14)26)24-22(28)25-20(19)15-8-10-16(23)11-9-15/h2-3,5,7-11,13,19-20H,4,6,12H2,1H3,(H2,24,25,28)/b17-13+/t19-,20+/m0/s1.
What are the key properties of methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate?
methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate has a molecular weight of 395.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,5R,6S)-4-(3,4-dihydro-2H-quinolin-1-ylmethylidene)-6-(4-fluorophenyl)-2-oxo-1,3-diazinane-5-carboxylate is sourced from PubChem (CID 2321110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).