methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate

C25H25FN2O3 — CID 3724104

IUPACmethyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C25H25FN2O3/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22(24(30)31-3)23(27)28(18)17-11-9-16(26)10-12-17/h4-12,20H,13-14,27H2,1-3H3
InChIKeyPWOJAVYKEGYTRP-UHFFFAOYSA-N
MW420.48 g/mol
LogP4.42
Rot. Bonds3

About methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate

methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate (PubChem CID 3724104) has the molecular formula C25H25FN2O3 and a molecular weight of 420.48 g/mol. Its IUPAC name is methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
PubChem CID3724104
Molecular FormulaC25H25FN2O3
Molecular Weight420.48 g/mol
Exact Mass420.18
IUPAC Namemethyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate
SMILESCOC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccccc1
InChIInChI=1S/C25H25FN2O3/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22(24(30)31-3)23(27)28(18)17-11-9-16(26)10-12-17/h4-12,20H,13-14,27H2,1-3H3
InChIKeyPWOJAVYKEGYTRP-UHFFFAOYSA-N
XLogP4.42
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate?
The IUPAC name of methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate (CID 3724104) is methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate?
The canonical SMILES for methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate is COC(=O)C1=C(N)N(c2ccc(F)cc2)C2=C(C(=O)CC(C)(C)C2)C1c1ccccc1.
What is the InChIKey of methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate?
The InChIKey is PWOJAVYKEGYTRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O3/c1-25(2)13-18-21(19(29)14-25)20(15-7-5-4-6-8-15)22(24(30)31-3)23(27)28(18)17-11-9-16(26)10-12-17/h4-12,20H,13-14,27H2,1-3H3.
What are the key properties of methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate?
methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 4.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-1-(4-fluorophenyl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 3724104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).