2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide

C13H17FN2O3 — CID 110478850

IUPAC2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide
SMILESCC(N)C(=O)NC1CCOc2ccc(F)cc2C1O
InChIInChI=1S/C13H17FN2O3/c1-7(15)13(18)16-10-4-5-19-11-3-2-8(14)6-9(11)12(10)17/h2-3,6-7,10,12,17H,4-5,15H2,1H3,(H,16,18)
InChIKeyNKHYZFOHKMICSS-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.47
Rot. Bonds2

About 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide

2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide (PubChem CID 110478850) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide.

Molecular Properties

Compound Name2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide
PubChem CID110478850
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide
SMILESCC(N)C(=O)NC1CCOc2ccc(F)cc2C1O
InChIInChI=1S/C13H17FN2O3/c1-7(15)13(18)16-10-4-5-19-11-3-2-8(14)6-9(11)12(10)17/h2-3,6-7,10,12,17H,4-5,15H2,1H3,(H,16,18)
InChIKeyNKHYZFOHKMICSS-UHFFFAOYSA-N
XLogP0.47
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)propanamide;hydrochloride
CID 119322941
methyl 6-fluoro-3,4-dihydro-2H-chromene-4-carboxylate
CID 14986536
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-2,2-dimethylpropanamide
CID 110751259
2-amino-N-(7-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480639
N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)cyclohexanecarboxamide
CID 110751256
2-amino-N-(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)propanamide;hydrochloride
CID 119274634
1-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-3-propylurea
CID 110750885
5-(difluoromethyl)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)-1-(2-methylpropyl)pyrazole-4-carboxamide
CID 119042951
(4aR,11bR)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid
CID 86742371
(4aS,11bS)-10-fluoro-4-propan-2-yl-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazine;methanesulfonic acid
CID 88638703
4-(dimethylamino)-N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)benzamide
CID 110750983
N-(5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)-3-oxobutanamide
CID 110477356

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide?
The IUPAC name of 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide (CID 110478850) is 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide.
What is the SMILES notation for 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide?
The canonical SMILES for 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide is CC(N)C(=O)NC1CCOc2ccc(F)cc2C1O.
What is the InChIKey of 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide?
The InChIKey is NKHYZFOHKMICSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-7(15)13(18)16-10-4-5-19-11-3-2-8(14)6-9(11)12(10)17/h2-3,6-7,10,12,17H,4-5,15H2,1H3,(H,16,18).
What are the key properties of 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide?
2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide has a molecular weight of 268.29 g/mol, XLogP of 0.47, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(7-fluoro-5-hydroxy-2,3,4,5-tetrahydro-1-benzoxepin-4-yl)propanamide is sourced from PubChem (CID 110478850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).