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

C23H25FN4O — CID 154584543

IUPAC8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C23H25FN4O/c24-17-4-6-18(7-5-17)28-12-10-27(11-13-28)15-16-3-8-19-21(14-16)26-23(29)20-2-1-9-25-22(19)20/h3-8,14,20H,1-2,9-13,15H2,(H,26,29)
InChIKeyNKFWXULMPMGNKX-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.30
Rot. Bonds3

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

8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584543) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584543
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC Name8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESO=C1Nc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2C2=NCCCC12
InChIInChI=1S/C23H25FN4O/c24-17-4-6-18(7-5-17)28-12-10-27(11-13-28)15-16-3-8-19-21(14-16)26-23(29)20-2-1-9-25-22(19)20/h3-8,14,20H,1-2,9-13,15H2,(H,26,29)
InChIKeyNKFWXULMPMGNKX-UHFFFAOYSA-N
XLogP3.30
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584543) is 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is O=C1Nc2cc(CN3CCN(c4ccc(F)cc4)CC3)ccc2C2=NCCCC12.
What is the InChIKey of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is NKFWXULMPMGNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O/c24-17-4-6-18(7-5-17)28-12-10-27(11-13-28)15-16-3-8-19-21(14-16)26-23(29)20-2-1-9-25-22(19)20/h3-8,14,20H,1-2,9-13,15H2,(H,26,29).
What are the key properties of 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 392.48 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).