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

C21H16ClFN4O4 — CID 54683441

IUPACN-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cn2c(c(O)c1=O)C(=O)N(Cc1cccc(Cl)c1F)CC2)c1cccnc1
InChIInChI=1S/C21H16ClFN4O4/c22-14-5-1-3-13(16(14)23)10-27-8-7-26-11-15(18(28)19(29)17(26)21(27)31)25-20(30)12-4-2-6-24-9-12/h1-6,9,11,29H,7-8,10H2,(H,25,30)
InChIKeyVBDSOOWXDZLCRD-UHFFFAOYSA-N
MW442.83 g/mol
LogP2.65
Rot. Bonds4

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

N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide (PubChem CID 54683441) has the molecular formula C21H16ClFN4O4 and a molecular weight of 442.83 g/mol. Its IUPAC name is N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
PubChem CID54683441
Molecular FormulaC21H16ClFN4O4
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC NameN-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide
SMILESO=C(Nc1cn2c(c(O)c1=O)C(=O)N(Cc1cccc(Cl)c1F)CC2)c1cccnc1
InChIInChI=1S/C21H16ClFN4O4/c22-14-5-1-3-13(16(14)23)10-27-8-7-26-11-15(18(28)19(29)17(26)21(27)31)25-20(30)12-4-2-6-24-9-12/h1-6,9,11,29H,7-8,10H2,(H,25,30)
InChIKeyVBDSOOWXDZLCRD-UHFFFAOYSA-N
XLogP2.65
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.83
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide (CID 54683441) is N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide is O=C(Nc1cn2c(c(O)c1=O)C(=O)N(Cc1cccc(Cl)c1F)CC2)c1cccnc1.
What is the InChIKey of N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide?
The InChIKey is VBDSOOWXDZLCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O4/c22-14-5-1-3-13(16(14)23)10-27-8-7-26-11-15(18(28)19(29)17(26)21(27)31)25-20(30)12-4-2-6-24-9-12/h1-6,9,11,29H,7-8,10H2,(H,25,30).
What are the key properties of N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide?
N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide has a molecular weight of 442.83 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-chloro-2-fluorophenyl)methyl]-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazin-7-yl]pyridine-3-carboxamide is sourced from PubChem (CID 54683441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).