7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

C26H25FN4O4 — CID 18523324

IUPAC7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCOc1cccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c3F)CC2C)c1
InChIInChI=1S/C26H25FN4O4/c1-15-13-30(9-10-31(15)16-5-4-6-17(11-16)35-3)20-8-7-18-22-21(12-28-24(18)23(20)27)29(2)14-19(25(22)32)26(33)34/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,33,34)
InChIKeyIQUQEIYJACQYAJ-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.65
Rot. Bonds4

About 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid

7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (PubChem CID 18523324) has the molecular formula C26H25FN4O4 and a molecular weight of 476.51 g/mol. Its IUPAC name is 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.

Molecular Properties

Compound Name7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
PubChem CID18523324
Molecular FormulaC26H25FN4O4
Molecular Weight476.51 g/mol
Exact Mass476.19
IUPAC Name7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
SMILESCOc1cccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c3F)CC2C)c1
InChIInChI=1S/C26H25FN4O4/c1-15-13-30(9-10-31(15)16-5-4-6-17(11-16)35-3)20-8-7-18-22-21(12-28-24(18)23(20)27)29(2)14-19(25(22)32)26(33)34/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,33,34)
InChIKeyIQUQEIYJACQYAJ-UHFFFAOYSA-N
XLogP3.65
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-(4,4-dimethylpiperidin-1-yl)-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523330
8-chloro-9-[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-7-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523236
8-fluoro-9-[4-(4-fluorophenyl)piperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523346
9-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523283
8-fluoro-9-(3-hydroxypiperidin-1-yl)-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid
CID 18523380
8-fluoro-4-[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 6582356
7-methoxy-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-5H-pyrimido[5,4-b]indole
CID 3818506
[(3S)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238185
[(3R)-4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-(2-methyl-1H-imidazol-5-yl)methanone
CID 97238184
1-(3-methoxyphenyl)-6-methyl-2-oxopyrimidine-5-carboxylic acid
CID 99987427
5-ethyl-4-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 166394513
5-acetamido-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747638

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The IUPAC name of 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid (CID 18523324) is 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid.
What is the SMILES notation for 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The canonical SMILES for 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is COc1cccc(N2CCN(c3ccc4c(ncc5c4c(=O)c(C(=O)O)cn5C)c3F)CC2C)c1.
What is the InChIKey of 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
The InChIKey is IQUQEIYJACQYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O4/c1-15-13-30(9-10-31(15)16-5-4-6-17(11-16)35-3)20-8-7-18-22-21(12-28-24(18)23(20)27)29(2)14-19(25(22)32)26(33)34/h4-8,11-12,14-15H,9-10,13H2,1-3H3,(H,33,34).
What are the key properties of 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid?
7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid has a molecular weight of 476.51 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-8-[4-(3-methoxyphenyl)-3-methylpiperazin-1-yl]-4-methyl-1-oxobenzo[f][1,7]naphthyridine-2-carboxylic acid is sourced from PubChem (CID 18523324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).