N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide

C18H18FNO3 — CID 86783678

IUPACN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
SMILESO=C(Cc1cccc(O)c1)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H18FNO3/c19-15-7-2-6-14-16(8-3-9-23-18(14)15)20-17(22)11-12-4-1-5-13(21)10-12/h1-2,4-7,10,16,21H,3,8-9,11H2,(H,20,22)
InChIKeyPIKGPOVMXFHKOT-UHFFFAOYSA-N
MW315.34 g/mol
LogP3.10
Rot. Bonds3

About N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide

N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide (PubChem CID 86783678) has the molecular formula C18H18FNO3 and a molecular weight of 315.34 g/mol. Its IUPAC name is N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide.

Molecular Properties

Compound NameN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
PubChem CID86783678
Molecular FormulaC18H18FNO3
Molecular Weight315.34 g/mol
Exact Mass315.13
IUPAC NameN-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide
SMILESO=C(Cc1cccc(O)c1)NC1CCCOc2c(F)cccc21
InChIInChI=1S/C18H18FNO3/c19-15-7-2-6-14-16(8-3-9-23-18(14)15)20-17(22)11-12-4-1-5-13(21)10-12/h1-2,4-7,10,16,21H,3,8-9,11H2,(H,20,22)
InChIKeyPIKGPOVMXFHKOT-UHFFFAOYSA-N
XLogP3.10
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-hydroxycyclohexyl)urea
CID 110013261
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-hydroxypropanamide
CID 110480640
4-[(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674707
(2R)-2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 120874231
1-[2-(aminomethyl)phenyl]-3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)urea
CID 136570405
3-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-(2-hydroxypropyl)-1-methylurea
CID 110013244
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 110013234
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide;hydrochloride
CID 120994183
2-amino-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-methoxypropanamide
CID 120994184
N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide
CID 110478605
3-(1H-benzimidazol-2-yl)-N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 139000133

Frequently Asked Questions

What is the IUPAC name of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide?
The IUPAC name of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide (CID 86783678) is N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide.
What is the SMILES notation for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide?
The canonical SMILES for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide is O=C(Cc1cccc(O)c1)NC1CCCOc2c(F)cccc21.
What is the InChIKey of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide?
The InChIKey is PIKGPOVMXFHKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO3/c19-15-7-2-6-14-16(8-3-9-23-18(14)15)20-17(22)11-12-4-1-5-13(21)10-12/h1-2,4-7,10,16,21H,3,8-9,11H2,(H,20,22).
What are the key properties of N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide?
N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide has a molecular weight of 315.34 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(3-hydroxyphenyl)acetamide is sourced from PubChem (CID 86783678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).