7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one

C25H33F2N5O3 — CID 163764537

IUPAC7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c2c(nc(N3CCN(CCO)CC3)c1=O)CN(C)C(c1cccc(F)c1F)=C2
InChIInChI=1S/C25H33F2N5O3/c1-3-14-35-15-12-32-22-16-21(18-5-4-6-19(26)23(18)27)29(2)17-20(22)28-24(25(32)34)31-9-7-30(8-10-31)11-13-33/h4-6,16,33H,3,7-15,17H2,1-2H3
InChIKeyMBCOBWGJYXFQHC-UHFFFAOYSA-N
MW489.57 g/mol
LogP2.01
Rot. Bonds9

About 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one

7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one (PubChem CID 163764537) has the molecular formula C25H33F2N5O3 and a molecular weight of 489.57 g/mol. Its IUPAC name is 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

Compound Name7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one
PubChem CID163764537
Molecular FormulaC25H33F2N5O3
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one
SMILESCCCOCCn1c2c(nc(N3CCN(CCO)CC3)c1=O)CN(C)C(c1cccc(F)c1F)=C2
InChIInChI=1S/C25H33F2N5O3/c1-3-14-35-15-12-32-22-16-21(18-5-4-6-19(26)23(18)27)29(2)17-20(22)28-24(25(32)34)31-9-7-30(8-10-31)11-13-33/h4-6,16,33H,3,7-15,17H2,1-2H3
InChIKeyMBCOBWGJYXFQHC-UHFFFAOYSA-N
XLogP2.01
TPSA74.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one?
The IUPAC name of 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one (CID 163764537) is 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one.
What is the SMILES notation for 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one?
The canonical SMILES for 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one is CCCOCCn1c2c(nc(N3CCN(CCO)CC3)c1=O)CN(C)C(c1cccc(F)c1F)=C2.
What is the InChIKey of 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one?
The InChIKey is MBCOBWGJYXFQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F2N5O3/c1-3-14-35-15-12-32-22-16-21(18-5-4-6-19(26)23(18)27)29(2)17-20(22)28-24(25(32)34)31-9-7-30(8-10-31)11-13-33/h4-6,16,33H,3,7-15,17H2,1-2H3.
What are the key properties of 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one?
7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one has a molecular weight of 489.57 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-difluorophenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1-(2-propoxyethyl)-5H-pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 163764537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).