4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide

C25H26FN3O2 — CID 4749018

IUPAC4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ncccc2C)C(c2ccc(F)cc2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C25H26FN3O2/c1-14-6-5-11-27-23(14)29-24(31)20-15(2)28-18-12-25(3,4)13-19(30)22(18)21(20)16-7-9-17(26)10-8-16/h5-12,21-22,28H,13H2,1-4H3,(H,27,29,31)
InChIKeyBLOGLDZTRIFQTH-UHFFFAOYSA-N
MW419.50 g/mol
LogP4.63
Rot. Bonds3

About 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide

4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide (PubChem CID 4749018) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
PubChem CID4749018
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ncccc2C)C(c2ccc(F)cc2)C2C(=O)CC(C)(C)C=C2N1
InChIInChI=1S/C25H26FN3O2/c1-14-6-5-11-27-23(14)29-24(31)20-15(2)28-18-12-25(3,4)13-19(30)22(18)21(20)16-7-9-17(26)10-8-16/h5-12,21-22,28H,13H2,1-4H3,(H,27,29,31)
InChIKeyBLOGLDZTRIFQTH-UHFFFAOYSA-N
XLogP4.63
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide with MolForge

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Related Compounds

(4R)-4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1012044
(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 11896252
4-(2,3-dichlorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749035
2-(4-fluorophenyl)-N-(3-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 51292131
4-[4-methoxy-3-[(4-methylphenyl)sulfanylmethyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4750062
4-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxamide
CID 4749027
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
methyl 4-[3-[(2-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4748053
4-[3-[(2-carbamoylphenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-N-pyridin-1-ium-2-yl-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749766
2-methyl-N-(3-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 171985884
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
oxolan-2-ylmethyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4752140

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide (CID 4749018) is 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide is CC1=C(C(=O)Nc2ncccc2C)C(c2ccc(F)cc2)C2C(=O)CC(C)(C)C=C2N1.
What is the InChIKey of 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
The InChIKey is BLOGLDZTRIFQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c1-14-6-5-11-27-23(14)29-24(31)20-15(2)28-18-12-25(3,4)13-19(30)22(18)21(20)16-7-9-17(26)10-8-16/h5-12,21-22,28H,13H2,1-4H3,(H,27,29,31).
What are the key properties of 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide?
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide has a molecular weight of 419.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide is sourced from PubChem (CID 4749018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).