2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid

C18H20FN3O2 — CID 72941267

IUPAC2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H20FN3O2/c1-13-3-8-16(18(23)24)17(20-13)22-10-2-9-21(11-12-22)15-6-4-14(19)5-7-15/h3-8H,2,9-12H2,1H3,(H,23,24)
InChIKeyUJKBHORCGPLVLJ-UHFFFAOYSA-N
MW329.38 g/mol
LogP2.94
Rot. Bonds3

About 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid

2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 72941267) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID72941267
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2CCCN(c3ccc(F)cc3)CC2)n1
InChIInChI=1S/C18H20FN3O2/c1-13-3-8-16(18(23)24)17(20-13)22-10-2-9-21(11-12-22)15-6-4-14(19)5-7-15/h3-8H,2,9-12H2,1H3,(H,23,24)
InChIKeyUJKBHORCGPLVLJ-UHFFFAOYSA-N
XLogP2.94
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-dimethylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 62930201
6-methyl-2-(4-propylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 62710173
2-(3,5-dimethylpiperidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 62710003
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
6-methyl-2-(2-methyl-1,4-oxazepan-4-yl)pyridine-3-carboxylic acid
CID 55142313
2-(2,2-dimethylpyrrolidin-1-yl)-6-methylpyridine-3-carboxylic acid
CID 63219009
4-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbenzoic acid;methanethioamide
CID 177332519
[4-(4-fluorophenyl)piperazin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 110697414
1-(4-fluorophenyl)-4-hydroxyazepane-4-carboxylic acid
CID 115055650
2-[3-(dimethylamino)pyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 63174772
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 136549310

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid (CID 72941267) is 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2CCCN(c3ccc(F)cc3)CC2)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is UJKBHORCGPLVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-13-3-8-16(18(23)24)17(20-13)22-10-2-9-21(11-12-22)15-6-4-14(19)5-7-15/h3-8H,2,9-12H2,1H3,(H,23,24).
What are the key properties of 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid?
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 329.38 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 72941267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).