methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

C23H24FN3O3 — CID 7177563

IUPACmethyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-12-18(22(29)30-4)19(20-16(26-12)9-23(2,3)10-17(20)28)15-11-25-27-21(15)13-5-7-14(24)8-6-13/h5-8,11,18-19H,9-10H2,1-4H3,(H,25,27)/t18?,19-/m0/s1
InChIKeyGIBWLJVXQZDASM-GGYWPGCISA-N
MW409.46 g/mol
LogP4.21
Rot. Bonds3

About methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 7177563) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID7177563
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Namemethyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1ccc(F)cc1
InChIInChI=1S/C23H24FN3O3/c1-12-18(22(29)30-4)19(20-16(26-12)9-23(2,3)10-17(20)28)15-11-25-27-21(15)13-5-7-14(24)8-6-13/h5-8,11,18-19H,9-10H2,1-4H3,(H,25,27)/t18?,19-/m0/s1
InChIKeyGIBWLJVXQZDASM-GGYWPGCISA-N
XLogP4.21
TPSA84.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate (CID 7177563) is methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1C(C)=NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1cn[nH]c1-c1ccc(F)cc1.
What is the InChIKey of methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is GIBWLJVXQZDASM-GGYWPGCISA-N. The full InChI is InChI=1S/C23H24FN3O3/c1-12-18(22(29)30-4)19(20-16(26-12)9-23(2,3)10-17(20)28)15-11-25-27-21(15)13-5-7-14(24)8-6-13/h5-8,11,18-19H,9-10H2,1-4H3,(H,25,27)/t18?,19-/m0/s1.
What are the key properties of methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate?
methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 7177563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).