4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

C27H29FN2O4 — CID 2901192

IUPAC4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C27H29FN2O4/c1-15-23(26(32)30-17-8-6-7-16(28)11-17)24(19-10-9-18(33-4)12-22(19)34-5)25-20(29-15)13-27(2,3)14-21(25)31/h6-12,24,29H,13-14H2,1-5H3,(H,30,32)
InChIKeyXMXUFDXZBYSWQF-UHFFFAOYSA-N
MW464.54 g/mol
LogP5.09
Rot. Bonds5

About 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide

4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2901192) has the molecular formula C27H29FN2O4 and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2901192
Molecular FormulaC27H29FN2O4
Molecular Weight464.54 g/mol
Exact Mass464.21
IUPAC Name4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCOc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C27H29FN2O4/c1-15-23(26(32)30-17-8-6-7-16(28)11-17)24(19-10-9-18(33-4)12-22(19)34-5)25-20(29-15)13-27(2,3)14-21(25)31/h6-12,24,29H,13-14H2,1-5H3,(H,30,32)
InChIKeyXMXUFDXZBYSWQF-UHFFFAOYSA-N
XLogP5.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.54
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2901192) is 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is COc1ccc(C2C(C(=O)Nc3cccc(F)c3)=C(C)NC3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is XMXUFDXZBYSWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN2O4/c1-15-23(26(32)30-17-8-6-7-16(28)11-17)24(19-10-9-18(33-4)12-22(19)34-5)25-20(29-15)13-27(2,3)14-21(25)31/h6-12,24,29H,13-14H2,1-5H3,(H,30,32).
What are the key properties of 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 464.54 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxyphenyl)-N-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2901192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).