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

C24H27FN4O — CID 154584544

IUPAC8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2ccc3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C24H27FN4O/c1-16-13-18(25)5-7-22(16)29-11-9-28(10-12-29)15-17-4-6-19-21(14-17)27-24(30)20-3-2-8-26-23(19)20/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,27,30)
InChIKeyBBWHEOJEDSHJAV-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.61
Rot. Bonds3

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

8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584544) has the molecular formula C24H27FN4O and a molecular weight of 406.51 g/mol. Its IUPAC name is 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-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]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584544
Molecular FormulaC24H27FN4O
Molecular Weight406.51 g/mol
Exact Mass406.22
IUPAC Name8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2ccc3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C24H27FN4O/c1-16-13-18(25)5-7-22(16)29-11-9-28(10-12-29)15-17-4-6-19-21(14-17)27-24(30)20-3-2-8-26-23(19)20/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,27,30)
InChIKeyBBWHEOJEDSHJAV-UHFFFAOYSA-N
XLogP3.61
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-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]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584544) is 8-[[4-(4-fluoro-2-methylphenyl)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-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-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]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(F)ccc1N1CCN(Cc2ccc3c(c2)NC(=O)C2CCCN=C32)CC1.
What is the InChIKey of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is BBWHEOJEDSHJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O/c1-16-13-18(25)5-7-22(16)29-11-9-28(10-12-29)15-17-4-6-19-21(14-17)27-24(30)20-3-2-8-26-23(19)20/h4-7,13-14,20H,2-3,8-12,15H2,1H3,(H,27,30).
What are the key properties of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 406.51 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).