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

C25H29FN4O2 — CID 134586984

IUPAC10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C25H29FN4O2/c1-2-32-22-15-17(14-21-23(22)24-20(25(31)28-21)4-3-9-27-24)16-29-10-12-30(13-11-29)19-7-5-18(26)6-8-19/h5-8,14-15,27H,2-4,9-13,16H2,1H3,(H,28,31)
InChIKeyCQOMJJPHLLXLSG-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.75
Rot. Bonds5

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

10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 134586984) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
PubChem CID134586984
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one
SMILESCCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3
InChIInChI=1S/C25H29FN4O2/c1-2-32-22-15-17(14-21-23(22)24-20(25(31)28-21)4-3-9-27-24)16-29-10-12-30(13-11-29)19-7-5-18(26)6-8-19/h5-8,14-15,27H,2-4,9-13,16H2,1H3,(H,28,31)
InChIKeyCQOMJJPHLLXLSG-UHFFFAOYSA-N
XLogP3.75
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one (CID 134586984) is 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is CCOc1cc(CN2CCN(c3ccc(F)cc3)CC2)cc2[nH]c(=O)c3c(c12)NCCC3.
What is the InChIKey of 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is CQOMJJPHLLXLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-2-32-22-15-17(14-21-23(22)24-20(25(31)28-21)4-3-9-27-24)16-29-10-12-30(13-11-29)19-7-5-18(26)6-8-19/h5-8,14-15,27H,2-4,9-13,16H2,1H3,(H,28,31).
What are the key properties of 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one?
10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 436.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethoxy-8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2,3,4,6-tetrahydro-1H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 134586984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).