(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H19BrFN3O2 — CID 107210164

IUPAC(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCN(CCO)CC2)c(Br)cc1F
InChIInChI=1S/C14H19BrFN3O2/c15-11-9-12(16)13(17)8-10(11)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyQBFJJLSQYADSQG-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.31
Rot. Bonds3

About (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107210164) has the molecular formula C14H19BrFN3O2 and a molecular weight of 360.23 g/mol. Its IUPAC name is (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107210164
Molecular FormulaC14H19BrFN3O2
Molecular Weight360.23 g/mol
Exact Mass359.06
IUPAC Name(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCN(CCO)CC2)c(Br)cc1F
InChIInChI=1S/C14H19BrFN3O2/c15-11-9-12(16)13(17)8-10(11)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyQBFJJLSQYADSQG-UHFFFAOYSA-N
XLogP1.31
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-2-bromo-5-fluoro-N-(2-hydroxyethyl)benzamide
CID 43547891
N-(2-aminophenyl)-2-bromo-4-fluoro-N-(2-hydroxyethyl)benzamide
CID 43547892
5-amino-2-bromo-N-(2-cyanopropyl)-N-ethyl-4-fluorobenzamide
CID 55118004
5-amino-2-bromo-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzamide
CID 55118005
5-amino-2-bromo-N-(2-cyanoethyl)-N-cyclopropyl-4-fluorobenzamide
CID 55118053
(5-Amino-2-bromo-4-fluorophenyl)-(2-methylpiperidin-1-yl)methanone
CID 55118097
5-amino-2-bromo-4-fluoro-N-pentan-3-ylbenzamide
CID 55118098
5-amino-2-bromo-N-(2,2-dimethylpropyl)-4-fluorobenzamide
CID 55118099
(5-Amino-2-bromo-4-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 55118144
(5-Amino-2-bromo-4-fluorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 55118148
5-amino-2-bromo-N-ethyl-4-fluoro-N-(2-methoxyethyl)benzamide
CID 55118149
(5-Amino-2-bromo-4-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 55118193

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107210164) is (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Nc1cc(C(=O)N2CCCN(CCO)CC2)c(Br)cc1F.
What is the InChIKey of (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QBFJJLSQYADSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFN3O2/c15-11-9-12(16)13(17)8-10(11)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2.
What are the key properties of (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 360.23 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107210164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).