2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid

C13H18FN3O2 — CID 114086983

IUPAC2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid
SMILESCC1CN(C)CCCN1c1nccc(C(=O)O)c1F
InChIInChI=1S/C13H18FN3O2/c1-9-8-16(2)6-3-7-17(9)12-11(14)10(13(18)19)4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,18,19)
InChIKeyFZWPNIWRPJHMKV-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.45
Rot. Bonds2

About 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid

2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid (PubChem CID 114086983) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid
PubChem CID114086983
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid
SMILESCC1CN(C)CCCN1c1nccc(C(=O)O)c1F
InChIInChI=1S/C13H18FN3O2/c1-9-8-16(2)6-3-7-17(9)12-11(14)10(13(18)19)4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,18,19)
InChIKeyFZWPNIWRPJHMKV-UHFFFAOYSA-N
XLogP1.45
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid?
The IUPAC name of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid (CID 114086983) is 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid is CC1CN(C)CCCN1c1nccc(C(=O)O)c1F.
What is the InChIKey of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid?
The InChIKey is FZWPNIWRPJHMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-9-8-16(2)6-3-7-17(9)12-11(14)10(13(18)19)4-5-15-12/h4-5,9H,3,6-8H2,1-2H3,(H,18,19).
What are the key properties of 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid?
2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-1,4-diazepan-1-yl)-3-fluoropyridine-4-carboxylic acid is sourced from PubChem (CID 114086983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).