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

C25H29FN4O2 — CID 154584538

IUPAC8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C25H29FN4O2/c1-16-11-19(26)4-5-22(16)30-9-7-29(8-10-30)14-17-12-18(15-31)23-21(13-17)28-25(32)20-3-2-6-27-24(20)23/h4-5,11-13,20,31H,2-3,6-10,14-15H2,1H3,(H,28,32)
InChIKeyWRTZRRQURHQDEZ-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.10
Rot. Bonds4

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

8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584538) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.

Molecular Properties

Compound Name8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584538
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C25H29FN4O2/c1-16-11-19(26)4-5-22(16)30-9-7-29(8-10-30)14-17-12-18(15-31)23-21(13-17)28-25(32)20-3-2-6-27-24(20)23/h4-5,11-13,20,31H,2-3,6-10,14-15H2,1H3,(H,28,32)
InChIKeyWRTZRRQURHQDEZ-UHFFFAOYSA-N
XLogP3.10
TPSA68.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The IUPAC name of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584538) is 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one.
What is the SMILES notation for 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The canonical SMILES for 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(F)ccc1N1CCN(Cc2cc(CO)c3c(c2)NC(=O)C2CCCN=C32)CC1.
What is the InChIKey of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is WRTZRRQURHQDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16-11-19(26)4-5-22(16)30-9-7-29(8-10-30)14-17-12-18(15-31)23-21(13-17)28-25(32)20-3-2-6-27-24(20)23/h4-5,11-13,20,31H,2-3,6-10,14-15H2,1H3,(H,28,32).
What are the key properties of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 436.53 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-(hydroxymethyl)-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).