2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid

C14H20FN3O3 — CID 107225241

IUPAC2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
SMILESNc1cc(F)c(N2CCCN(CCO)CC2)cc1C(=O)O
InChIInChI=1S/C14H20FN3O3/c15-11-9-12(16)10(14(20)21)8-13(11)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,16H2,(H,20,21)
InChIKeyFVLXWSINKPZASP-UHFFFAOYSA-N
MW297.33 g/mol
LogP0.61
Rot. Bonds4

About 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid

2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid (PubChem CID 107225241) has the molecular formula C14H20FN3O3 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
PubChem CID107225241
Molecular FormulaC14H20FN3O3
Molecular Weight297.33 g/mol
Exact Mass297.15
IUPAC Name2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
SMILESNc1cc(F)c(N2CCCN(CCO)CC2)cc1C(=O)O
InChIInChI=1S/C14H20FN3O3/c15-11-9-12(16)10(14(20)21)8-13(11)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,16H2,(H,20,21)
InChIKeyFVLXWSINKPZASP-UHFFFAOYSA-N
XLogP0.61
TPSA90.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzamide
CID 107225232
2-amino-4-fluoro-5-(4-methylpiperazin-1-yl)benzoic acid
CID 59743247
2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-4-methylbenzoic acid
CID 107223336
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-amino-4-fluoro-5-(4-methylazepan-1-yl)benzoic acid
CID 63627237
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
1-ethyl-6-fluoro-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 12733930
2-[4-(6-amino-2,3-difluorophenyl)-1,4-diazepan-1-yl]ethanol
CID 107213977
5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 107223341
2-amino-5-(3-ethyl-4-methylpiperazin-1-yl)-4-fluorobenzoic acid
CID 63604256
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
2-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 25360108

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid?
The IUPAC name of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid (CID 107225241) is 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid.
What is the SMILES notation for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid?
The canonical SMILES for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid is Nc1cc(F)c(N2CCCN(CCO)CC2)cc1C(=O)O.
What is the InChIKey of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid?
The InChIKey is FVLXWSINKPZASP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O3/c15-11-9-12(16)10(14(20)21)8-13(11)18-3-1-2-17(4-5-18)6-7-19/h8-9,19H,1-7,16H2,(H,20,21).
What are the key properties of 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid?
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid has a molecular weight of 297.33 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid is sourced from PubChem (CID 107225241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).