(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

C23H22FN3O2 — CID 7425752

IUPAC(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(F)c2)C2C(=O)C[C@@H](C)CC2=N1
InChIInChI=1S/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,25,27,29)/t13-,21+,22?/m0/s1
InChIKeyKKQIOSLFSODLRP-ABIXASEBSA-N
MW391.45 g/mol
LogP4.29
Rot. Bonds3

About (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide

(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (PubChem CID 7425752) has the molecular formula C23H22FN3O2 and a molecular weight of 391.45 g/mol. Its IUPAC name is (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.

Molecular Properties

Compound Name(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
PubChem CID7425752
Molecular FormulaC23H22FN3O2
Molecular Weight391.45 g/mol
Exact Mass391.17
IUPAC Name(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(F)c2)C2C(=O)C[C@@H](C)CC2=N1
InChIInChI=1S/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,25,27,29)/t13-,21+,22?/m0/s1
InChIKeyKKQIOSLFSODLRP-ABIXASEBSA-N
XLogP4.29
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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide with MolForge

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Related Compounds

(4S,7R)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425701
(4R,7S)-2,7-dimethyl-4-(2-methylphenyl)-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 7425700
(4S,4aR,7R)-2,7-dimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-4-phenyl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 11899724
(4R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 51408287
4-(2-chlorophenyl)-2,7,7-trimethyl-5-oxo-N-pyridin-2-yl-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 91097255
(4S,4aS,7R)-N-(2,4-difluorophenyl)-2-methyl-5-oxo-7-phenyl-4-pyridin-3-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 6959401
diethyl (4R,6S,7R)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3,6-dicarboxylate
CID 7426586
(4R,7R)-4-(3-fluorophenyl)-2,7-dimethyl-N-(5-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7425760
(4R)-2,7,7-trimethyl-4-(4-methylphenyl)-N-(4-methyl-2-pyridinyl)-5-oxo-4,4a,6,8-tetrahydroquinoline-3-carboxamide
CID 7309156
(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
(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-N-(6-methyl-2-pyridinyl)-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxamide
CID 7425758
(4S,4aS)-4-(1,3-benzodioxol-5-yl)-2-methyl-N-(6-methyl-2-pyridinyl)-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide
CID 11896081

Frequently Asked Questions

What is the IUPAC name of (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The IUPAC name of (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide (CID 7425752) is (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide.
What is the SMILES notation for (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The canonical SMILES for (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is CC1=C(C(=O)Nc2ccccn2)[C@@H](c2cccc(F)c2)C2C(=O)C[C@@H](C)CC2=N1.
What is the InChIKey of (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
The InChIKey is KKQIOSLFSODLRP-ABIXASEBSA-N. The full InChI is InChI=1S/C23H22FN3O2/c1-13-10-17-22(18(28)11-13)21(15-6-5-7-16(24)12-15)20(14(2)26-17)23(29)27-19-8-3-4-9-25-19/h3-9,12-13,21-22H,10-11H2,1-2H3,(H,25,27,29)/t13-,21+,22?/m0/s1.
What are the key properties of (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide?
(4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7S)-4-(3-fluorophenyl)-2,7-dimethyl-5-oxo-N-pyridin-2-yl-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxamide is sourced from PubChem (CID 7425752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).