(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

C23H22FN3O2 — CID 11896252

IUPAC(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ncccc2C)[C@@H](c2ccc(F)cc2)[C@@H]2C(=O)CCCC2=N1
InChIInChI=1S/C23H22FN3O2/c1-13-5-4-12-25-22(13)27-23(29)19-14(2)26-17-6-3-7-18(28)21(17)20(19)15-8-10-16(24)11-9-15/h4-5,8-12,20-21H,3,6-7H2,1-2H3,(H,25,27,29)/t20-,21+/m1/s1
InChIKeyIURUBSLGEDRDPP-RTWAWAEBSA-N
MW391.45 g/mol
LogP4.35
Rot. Bonds3

About (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (PubChem CID 11896252) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
PubChem CID11896252
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ncccc2C)[C@@H](c2ccc(F)cc2)[C@@H]2C(=O)CCCC2=N1
InChIInChI=1S/C23H22FN3O2/c1-13-5-4-12-25-22(13)27-23(29)19-14(2)26-17-6-3-7-18(28)21(17)20(19)15-8-10-16(24)11-9-15/h4-5,8-12,20-21H,3,6-7H2,1-2H3,(H,25,27,29)/t20-,21+/m1/s1
InChIKeyIURUBSLGEDRDPP-RTWAWAEBSA-N
XLogP4.35
TPSA71.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(4R)-4-(4-ethylphenyl)-N-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7307776
cycloheptyl (4S,4aS)-4-(4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6963265
(4R)-2-methyl-4-(4-methylphenyl)-N-(5-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7499749
4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxamide
CID 4749018
(4R)-4-(4-ethoxyphenyl)-2-methyl-5-oxo-N-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7429675
(4S,4aS)-N-(2-methoxyphenyl)-2-methyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 6960424
2-(4-fluorophenyl)-N-(3-methyl-2-pyridinyl)cyclopropane-1-carboxamide
CID 51292131
methyl (4R)-4-(3-bromo-4-fluorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 91371746
(4R)-4-(4-fluorophenyl)-2,7,7-trimethyl-N-(3-methyl-2-pyridinyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxamide
CID 1012044
2-methyl-N-(3-methyl-2-pyridinyl)-4-(4-methylsulfanylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 171985884
4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylic acid
CID 90779830
2-phenylethyl (4R)-2-methyl-4-(4-methylphenyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
CID 6967741

Frequently Asked Questions

What is the IUPAC name of (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The IUPAC name of (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) is (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.
What is the SMILES notation for (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The canonical SMILES for (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ncccc2C)[C@@H](c2ccc(F)cc2)[C@@H]2C(=O)CCCC2=N1.
What is the InChIKey of (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The InChIKey is IURUBSLGEDRDPP-RTWAWAEBSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13-5-4-12-25-22(13)27-23(29)19-14(2)26-17-6-3-7-18(28)21(17)20(19)15-8-10-16(24)11-9-15/h4-5,8-12,20-21H,3,6-7H2,1-2H3,(H,25,27,29)/t20-,21+/m1/s1.
What are the key properties of (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
(4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS)-4-(4-fluorophenyl)-2-methyl-N-(3-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is sourced from PubChem (CID 11896252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).