7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid

C21H21NO4 — CID 18472413

IUPAC7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2OCC1
InChIInChI=1S/C21H21NO4/c23-21(24)17-7-10-26-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)22-8-11-25-12-9-22/h1-6,13-14H,7-12H2,(H,23,24)
InChIKeyDHSKKZHPJLDKTA-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.44
Rot. Bonds3

About 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid

7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid (PubChem CID 18472413) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid.

Molecular Properties

Compound Name7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
PubChem CID18472413
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
SMILESO=C(O)C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2OCC1
InChIInChI=1S/C21H21NO4/c23-21(24)17-7-10-26-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)22-8-11-25-12-9-22/h1-6,13-14H,7-12H2,(H,23,24)
InChIKeyDHSKKZHPJLDKTA-UHFFFAOYSA-N
XLogP3.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(4-piperidin-1-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid
CID 18472235
7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1H-1-benzazepine-4-carboxylate
CID 22329325
13-[4-[4-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)phenyl]phenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
CID 102533214
7-(4-methylphenyl)-N-[3-(2-morpholin-4-ylethoxy)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 143836364
4-morpholin-4-ylbenzenecarbothioic S-acid
CID 20689810
3-(4-morpholin-4-ylphenyl)phenol
CID 46887508
N-[4-(benzylsulfinylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472447
N-methyl-7-(4-methylphenyl)-N-[4-(piperidin-1-ylmethyl)phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide;hydroiodide
CID 173087134
7-(4-ethylphenyl)-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472194
N-[4-(benzylsulfanylmethyl)phenyl]-7-(4-methylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxamide
CID 18472541
[4-(4-morpholin-4-ylphenyl)phenyl] trifluoromethanesulfonate
CID 86600253
1-methyl-N-[4-[[methyl(oxan-4-yl)amino]methyl]phenyl]-7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3009401

Frequently Asked Questions

What is the IUPAC name of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The IUPAC name of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid (CID 18472413) is 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid.
What is the SMILES notation for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The canonical SMILES for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid is O=C(O)C1=Cc2cc(-c3ccc(N4CCOCC4)cc3)ccc2OCC1.
What is the InChIKey of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
The InChIKey is DHSKKZHPJLDKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c23-21(24)17-7-10-26-20-6-3-16(13-18(20)14-17)15-1-4-19(5-2-15)22-8-11-25-12-9-22/h1-6,13-14H,7-12H2,(H,23,24).
What are the key properties of 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid?
7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-morpholin-4-ylphenyl)-2,3-dihydro-1-benzoxepine-4-carboxylic acid is sourced from PubChem (CID 18472413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).