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

C25H24BrFN2O2 — CID 2900562

IUPAC4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H24BrFN2O2/c1-14-21(24(31)29-18-9-7-17(27)8-10-18)22(15-5-4-6-16(26)11-15)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyHCYVKFLLOVUSTN-UHFFFAOYSA-N
MW483.38 g/mol
LogP5.83
Rot. Bonds3

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

4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (PubChem CID 2900562) has the molecular formula C25H24BrFN2O2 and a molecular weight of 483.38 g/mol. Its IUPAC name is 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
PubChem CID2900562
Molecular FormulaC25H24BrFN2O2
Molecular Weight483.38 g/mol
Exact Mass482.10
IUPAC Name4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C25H24BrFN2O2/c1-14-21(24(31)29-18-9-7-17(27)8-10-18)22(15-5-4-6-16(26)11-15)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31)
InChIKeyHCYVKFLLOVUSTN-UHFFFAOYSA-N
XLogP5.83
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.38
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide (CID 2900562) is 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ccc(F)cc2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
The InChIKey is HCYVKFLLOVUSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN2O2/c1-14-21(24(31)29-18-9-7-17(27)8-10-18)22(15-5-4-6-16(26)11-15)23-19(28-14)12-25(2,3)13-20(23)30/h4-11,22,28H,12-13H2,1-3H3,(H,29,31).
What are the key properties of 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide?
4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide has a molecular weight of 483.38 g/mol, XLogP of 5.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-N-(4-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 2900562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).