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

C25H29FN4O — CID 154584522

IUPAC8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C25H29FN4O/c1-16-13-19(26)5-6-22(16)30-10-8-29(9-11-30)15-18-12-17(2)23-21(14-18)28-25(31)20-4-3-7-27-24(20)23/h5-6,12-14,20H,3-4,7-11,15H2,1-2H3,(H,28,31)
InChIKeyDOJIJNUNQYCZPR-UHFFFAOYSA-N
MW420.53 g/mol
LogP3.92
Rot. Bonds3

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

8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (PubChem CID 154584522) has the molecular formula C25H29FN4O and a molecular weight of 420.53 g/mol. Its IUPAC name is 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-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]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
PubChem CID154584522
Molecular FormulaC25H29FN4O
Molecular Weight420.53 g/mol
Exact Mass420.23
IUPAC Name8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one
SMILESCc1cc(F)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C2CCCN=C32)CC1
InChIInChI=1S/C25H29FN4O/c1-16-13-19(26)5-6-22(16)30-10-8-29(9-11-30)15-18-12-17(2)23-21(14-18)28-25(31)20-4-3-7-27-24(20)23/h5-6,12-14,20H,3-4,7-11,15H2,1-2H3,(H,28,31)
InChIKeyDOJIJNUNQYCZPR-UHFFFAOYSA-N
XLogP3.92
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-(3-Fluoro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 3149754
US10464919, Example 59
CID 154584554
4-(2-Fluoro-phenyl)-6,7-dimethyl-3,4-dihydro-1H-quinolin-2-one
CID 2898168
US10464919, Example 24
CID 154584519
US10464919, Example 28
CID 154584523
US10464919, Example 29
CID 154584524
US10464919, Example 31
CID 154584526
US10464919, Example 32
CID 154584527
US10464919, Example 43
CID 154584538
US10464919, Example 48
CID 154584543
US10464919, Example 49
CID 154584544
US10464919, Example 50
CID 154584545

Frequently Asked Questions

What is the IUPAC name of 8-[[4-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one (CID 154584522) is 8-[[4-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)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-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is Cc1cc(F)ccc1N1CCN(Cc2cc(C)c3c(c2)NC(=O)C2CCCN=C32)CC1.
What is the InChIKey of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
The InChIKey is DOJIJNUNQYCZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O/c1-16-13-19(26)5-6-22(16)30-10-8-29(9-11-30)15-18-12-17(2)23-21(14-18)28-25(31)20-4-3-7-27-24(20)23/h5-6,12-14,20H,3-4,7-11,15H2,1-2H3,(H,28,31).
What are the key properties of 8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one?
8-[[4-(4-fluoro-2-methylphenyl)piperazin-1-yl]methyl]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one has a molecular weight of 420.53 g/mol, XLogP of 3.92, 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]-10-methyl-3,4,4a,6-tetrahydro-2H-benzo[h][1,6]naphthyridin-5-one is sourced from PubChem (CID 154584522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).