8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

C22H25FN6O — CID 154584504

IUPAC8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncc(F)cn3)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C22H25FN6O/c1-14-9-15(10-18-19(14)20-17(21(30)27-18)3-2-4-24-20)13-28-5-7-29(8-6-28)22-25-11-16(23)12-26-22/h9-12,17H,2-8,13H2,1H3,(H,27,30)
InChIKeyOPBMRYFJXWWDKS-UHFFFAOYSA-N
MW408.48 g/mol
LogP2.40
Rot. Bonds3

About 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one

8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584504) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584504
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(CN2CCN(c3ncc(F)cn3)CC2)cc2c1C1=NCCCC1C(=O)N2
InChIInChI=1S/C22H25FN6O/c1-14-9-15(10-18-19(14)20-17(21(30)27-18)3-2-4-24-20)13-28-5-7-29(8-6-28)22-25-11-16(23)12-26-22/h9-12,17H,2-8,13H2,1H3,(H,27,30)
InChIKeyOPBMRYFJXWWDKS-UHFFFAOYSA-N
XLogP2.40
TPSA73.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584504) is 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(CN2CCN(c3ncc(F)cn3)CC2)cc2c1C1=NCCCC1C(=O)N2.
What is the InChIKey of 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is OPBMRYFJXWWDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c1-14-9-15(10-18-19(14)20-17(21(30)27-18)3-2-4-24-20)13-28-5-7-29(8-6-28)22-25-11-16(23)12-26-22/h9-12,17H,2-8,13H2,1H3,(H,27,30).
What are the key properties of 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 408.48 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).