2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride

C14H20ClFN2O3 — CID 120994183

IUPAC2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)NC1CCCOc2c(F)cccc21.Cl
InChIInChI=1S/C14H19FN2O3.ClH/c1-19-8-11(16)14(18)17-12-6-3-7-20-13-9(12)4-2-5-10(13)15;/h2,4-5,11-12H,3,6-8,16H2,1H3,(H,17,18);1H
InChIKeyTUPKWYIRMRNJNZ-UHFFFAOYSA-N
MW318.78 g/mol
LogP1.55
Rot. Bonds4

About 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride

2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride (PubChem CID 120994183) has the molecular formula C14H20ClFN2O3 and a molecular weight of 318.78 g/mol. Its IUPAC name is 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride.

Molecular Properties

Compound Name2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
PubChem CID120994183
Molecular FormulaC14H20ClFN2O3
Molecular Weight318.78 g/mol
Exact Mass318.11
IUPAC Name2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
SMILESCOCC(N)C(=O)NC1CCCOc2c(F)cccc21.Cl
InChIInChI=1S/C14H19FN2O3.ClH/c1-19-8-11(16)14(18)17-12-6-3-7-20-13-9(12)4-2-5-10(13)15;/h2,4-5,11-12H,3,6-8,16H2,1H3,(H,17,18);1H
InChIKeyTUPKWYIRMRNJNZ-UHFFFAOYSA-N
XLogP1.55
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride with MolForge

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Related Compounds

2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
2-[2-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-2-oxoethyl]benzoic acid
CID 120552754
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(3-hydroxypentyl)urea
CID 110013281
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
CID 86783678
1-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(2-hydroxycyclohexyl)urea
CID 110013261
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
9-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)bicyclo[3.3.1]nonane-3-carboxamide
CID 120994186

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride?
The IUPAC name of 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride (CID 120994183) is 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride.
What is the SMILES notation for 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride?
The canonical SMILES for 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride is COCC(N)C(=O)NC1CCCOc2c(F)cccc21.Cl.
What is the InChIKey of 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride?
The InChIKey is TUPKWYIRMRNJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3.ClH/c1-19-8-11(16)14(18)17-12-6-3-7-20-13-9(12)4-2-5-10(13)15;/h2,4-5,11-12H,3,6-8,16H2,1H3,(H,17,18);1H.
What are the key properties of 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride?
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride has a molecular weight of 318.78 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride is sourced from PubChem (CID 120994183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).