N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide

C19H22FN3O5S — CID 54718510

IUPACN-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide
SMILESCC(c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2)N(C)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-12(21(2)29(3,27)28)15-11-22-8-9-23(10-13-4-6-14(20)7-5-13)19(26)16(22)18(25)17(15)24/h4-7,11-12,25H,8-10H2,1-3H3
InChIKeyCBBGCXRSYSVYBA-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.30
Rot. Bonds5

About N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide

N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 54718510) has the molecular formula C19H22FN3O5S and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide
PubChem CID54718510
Molecular FormulaC19H22FN3O5S
Molecular Weight423.47 g/mol
Exact Mass423.13
IUPAC NameN-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide
SMILESCC(c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2)N(C)S(C)(=O)=O
InChIInChI=1S/C19H22FN3O5S/c1-12(21(2)29(3,27)28)15-11-22-8-9-23(10-13-4-6-14(20)7-5-13)19(26)16(22)18(25)17(15)24/h4-7,11-12,25H,8-10H2,1-3H3
InChIKeyCBBGCXRSYSVYBA-UHFFFAOYSA-N
XLogP1.30
TPSA99.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-11-hydroxy-4-methylsulfonyl-9,12-dioxo-1,4,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxamide
CID 66594349
2-[2-(dimethylamino)-2-oxo-ethyl]-N-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carboxamide
CID 67310070
2-cyclohexyl-N-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 67332354
2-[2-(dimethylamino)-2-oxo-ethyl]-N-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 68677713
N5-[(4-fluorophenyl)methyl]-3-hydroxy-N2,N2-dimethyl-4-oxo-1H-pyridine-2,5-dicarboxamide
CID 71451712
US10087178, Example 20
CID 90311767
US10087178, Example S34
CID 90312038
HIV-1 inhibitor-64
CID 137434726
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-methyl-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 170855250
N-[(2,4-difluorophenyl)methyl]-9-hydroxy-2-isopropyl-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carboxamide
CID 170855320
N-[(2,4-difluorophenyl)methyl]-2-(1,3-dimethylbutyl)-9-hydroxy-1,8-dioxo-pyrido[1,2-a]pyrazine-7-carboxamide
CID 170855376
N-[(2,4-difluorophenyl)methyl]-2-(1,3-dimethylbutyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxamide
CID 170855496

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide (CID 54718510) is N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide is CC(c1cn2c(c(O)c1=O)C(=O)N(Cc1ccc(F)cc1)CC2)N(C)S(C)(=O)=O.
What is the InChIKey of N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide?
The InChIKey is CBBGCXRSYSVYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN3O5S/c1-12(21(2)29(3,27)28)15-11-22-8-9-23(10-13-4-6-14(20)7-5-13)19(26)16(22)18(25)17(15)24/h4-7,11-12,25H,8-10H2,1-3H3.
What are the key properties of N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide?
N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 423.47 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(4-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 54718510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).