methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

C24H21FN2O5 — CID 3244690

IUPACmethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21FN2O5/c1-30-24(29)22-20(13-5-10-18-19(11-13)32-12-31-18)21-16(3-2-4-17(21)28)27(23(22)26)15-8-6-14(25)7-9-15/h5-11,20H,2-4,12,26H2,1H3
InChIKeyNSCSAFTUQIFVJZ-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.51
Rot. Bonds3

About methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate

methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (PubChem CID 3244690) has the molecular formula C24H21FN2O5 and a molecular weight of 436.44 g/mol. Its IUPAC name is methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
PubChem CID3244690
Molecular FormulaC24H21FN2O5
Molecular Weight436.44 g/mol
Exact Mass436.14
IUPAC Namemethyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2
InChIInChI=1S/C24H21FN2O5/c1-30-24(29)22-20(13-5-10-18-19(11-13)32-12-31-18)21-16(3-2-4-17(21)28)27(23(22)26)15-8-6-14(25)7-9-15/h5-11,20H,2-4,12,26H2,1H3
InChIKeyNSCSAFTUQIFVJZ-UHFFFAOYSA-N
XLogP3.51
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate (CID 3244690) is methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CCC2)C1c1ccc2c(c1)OCO2.
What is the InChIKey of methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is NSCSAFTUQIFVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O5/c1-30-24(29)22-20(13-5-10-18-19(11-13)32-12-31-18)21-16(3-2-4-17(21)28)27(23(22)26)15-8-6-14(25)7-9-15/h5-11,20H,2-4,12,26H2,1H3.
What are the key properties of methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate?
methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 436.44 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3244690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).