3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride

C22H26Cl2FN5O — CID 120612258

IUPAC3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C22H24FN5O.2ClH/c23-17-11-9-16(22-27-26-20-8-2-1-5-13-28(20)22)14-19(17)25-21(29)12-10-15-6-3-4-7-18(15)24;;/h3-4,6-7,9,11,14H,1-2,5,8,10,12-13,24H2,(H,25,29);2*1H
InChIKeyZJTTZVNULOCDJE-UHFFFAOYSA-N
MW466.39 g/mol
LogP4.81
Rot. Bonds5

About 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride

3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride (PubChem CID 120612258) has the molecular formula C22H26Cl2FN5O and a molecular weight of 466.39 g/mol. Its IUPAC name is 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
PubChem CID120612258
Molecular FormulaC22H26Cl2FN5O
Molecular Weight466.39 g/mol
Exact Mass465.15
IUPAC Name3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride
SMILESCl.Cl.Nc1ccccc1CCC(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F
InChIInChI=1S/C22H24FN5O.2ClH/c23-17-11-9-16(22-27-26-20-8-2-1-5-13-28(20)22)14-19(17)25-21(29)12-10-15-6-3-4-7-18(15)24;;/h3-4,6-7,9,11,14H,1-2,5,8,10,12-13,24H2,(H,25,29);2*1H
InChIKeyZJTTZVNULOCDJE-UHFFFAOYSA-N
XLogP4.81
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.39
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 119841792
2-(4-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 119841738
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-4-(4-methylphenyl)-4-oxobutanamide
CID 55549764
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 55539477
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(2,2,2-trifluoroethoxy)propanamide
CID 55596690
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-(prop-2-enoylamino)propanamide
CID 166405679
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119841789
4-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-methoxybutanamide
CID 120595094
2-amino-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pentanamide
CID 119841748
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 55539238
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-3-phenylprop-2-enamide
CID 76856898
N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2-(2-morpholin-4-yl-2-oxoethyl)sulfanylacetamide
CID 55550669

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The IUPAC name of 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride (CID 120612258) is 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride is Cl.Cl.Nc1ccccc1CCC(=O)Nc1cc(-c2nnc3n2CCCCC3)ccc1F.
What is the InChIKey of 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
The InChIKey is ZJTTZVNULOCDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O.2ClH/c23-17-11-9-16(22-27-26-20-8-2-1-5-13-28(20)22)14-19(17)25-21(29)12-10-15-6-3-4-7-18(15)24;;/h3-4,6-7,9,11,14H,1-2,5,8,10,12-13,24H2,(H,25,29);2*1H.
What are the key properties of 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride?
3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride has a molecular weight of 466.39 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-N-[2-fluoro-5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;dihydrochloride is sourced from PubChem (CID 120612258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).