(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide

C24H22FN3O4 — CID 59377439

IUPAC(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide
SMILESCN1C=C(C(=O)Nc2cccc3c(=O)n(CCO)ccc23)[C@H](c2ccc(F)cc2)CC1=O
InChIInChI=1S/C24H22FN3O4/c1-27-14-20(19(13-22(27)30)15-5-7-16(25)8-6-15)23(31)26-21-4-2-3-18-17(21)9-10-28(11-12-29)24(18)32/h2-10,14,19,29H,11-13H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyMKDHDGFRAFIROU-IBGZPJMESA-N
MW435.46 g/mol
LogP2.60
Rot. Bonds5

About (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide

(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide (PubChem CID 59377439) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide.

Molecular Properties

Compound Name(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide
PubChem CID59377439
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide
SMILESCN1C=C(C(=O)Nc2cccc3c(=O)n(CCO)ccc23)[C@H](c2ccc(F)cc2)CC1=O
InChIInChI=1S/C24H22FN3O4/c1-27-14-20(19(13-22(27)30)15-5-7-16(25)8-6-15)23(31)26-21-4-2-3-18-17(21)9-10-28(11-12-29)24(18)32/h2-10,14,19,29H,11-13H2,1H3,(H,26,31)/t19-/m0/s1
InChIKeyMKDHDGFRAFIROU-IBGZPJMESA-N
XLogP2.60
TPSA91.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The IUPAC name of (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide (CID 59377439) is (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide.
What is the SMILES notation for (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The canonical SMILES for (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide is CN1C=C(C(=O)Nc2cccc3c(=O)n(CCO)ccc23)[C@H](c2ccc(F)cc2)CC1=O.
What is the InChIKey of (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
The InChIKey is MKDHDGFRAFIROU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-27-14-20(19(13-22(27)30)15-5-7-16(25)8-6-15)23(31)26-21-4-2-3-18-17(21)9-10-28(11-12-29)24(18)32/h2-10,14,19,29H,11-13H2,1H3,(H,26,31)/t19-/m0/s1.
What are the key properties of (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide?
(4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide has a molecular weight of 435.46 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-fluorophenyl)-N-[2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-1-methyl-2-oxo-3,4-dihydropyridine-5-carboxamide is sourced from PubChem (CID 59377439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).