(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

C14H19F2N3O2 — CID 107210119

IUPAC(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCCN(CCO)CC2)c1F
InChIInChI=1S/C14H19F2N3O2/c15-10-8-11(13(16)12(17)9-10)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyWDZCWEVPJUMYEZ-UHFFFAOYSA-N
MW299.32 g/mol
LogP0.69
Rot. Bonds3

About (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone

(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (PubChem CID 107210119) has the molecular formula C14H19F2N3O2 and a molecular weight of 299.32 g/mol. Its IUPAC name is (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
PubChem CID107210119
Molecular FormulaC14H19F2N3O2
Molecular Weight299.32 g/mol
Exact Mass299.14
IUPAC Name(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
SMILESNc1cc(F)cc(C(=O)N2CCCN(CCO)CC2)c1F
InChIInChI=1S/C14H19F2N3O2/c15-10-8-11(13(16)12(17)9-10)14(21)19-3-1-2-18(4-5-19)6-7-20/h8-9,20H,1-7,17H2
InChIKeyWDZCWEVPJUMYEZ-UHFFFAOYSA-N
XLogP0.69
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-amino-2-bromo-4-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210164
(4-fluoro-2-hydroxyphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107015715
(3-amino-2,5-difluorophenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 107120733
(5-amino-2-fluoro-3-methylphenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 103295916
(5-amino-2-methylphenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210135
(3-amino-2-chlorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107210160
(3-bromo-5-fluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 63308549
(3-amino-2,5-difluorophenyl)-(4,4-dimethylazepan-1-yl)methanone
CID 107121163
(5-amino-1H-pyrazol-4-yl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 107224095
(3-amino-2,5-difluorophenyl)-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)methanone
CID 107121033
(3-amino-2,5-difluorophenyl)-[3-(2-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 107121517
2-[4-(2-hydroxyethyl)-1,4-diazepane-1-carbonyl]benzoic acid
CID 107214390

Frequently Asked Questions

What is the IUPAC name of (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone (CID 107210119) is (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is Nc1cc(F)cc(C(=O)N2CCCN(CCO)CC2)c1F.
What is the InChIKey of (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is WDZCWEVPJUMYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O2/c15-10-8-11(13(16)12(17)9-10)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 (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone?
(3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 299.32 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2,5-difluorophenyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 107210119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).