4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

C17H23NO5 — CID 138021426

IUPAC4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCCN1CCOC1CCOCC1
InChIInChI=1S/C17H23NO5/c19-17(20)16-14-3-1-2-4-15(14)23-12-8-18(16)7-11-22-13-5-9-21-10-6-13/h1-4,13,16H,5-12H2,(H,19,20)
InChIKeyGXTWQQTYKSTHAP-UHFFFAOYSA-N
MW321.37 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid

4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (PubChem CID 138021426) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
PubChem CID138021426
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
SMILESO=C(O)C1c2ccccc2OCCN1CCOC1CCOCC1
InChIInChI=1S/C17H23NO5/c19-17(20)16-14-3-1-2-4-15(14)23-12-8-18(16)7-11-22-13-5-9-21-10-6-13/h1-4,13,16H,5-12H2,(H,19,20)
InChIKeyGXTWQQTYKSTHAP-UHFFFAOYSA-N
XLogP1.70
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-cyclobutyloxyethyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 136570141
4-(3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138052635
4-[2-(4-fluorophenoxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021365
(5R)-4-(2-methylpropyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631438
4-(3-hydroxy-3-methylbutyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 167756535
4-[(3-methyltriazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021370
4-[(2-cyclopropyl-1,3-oxazol-4-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138021420
4-[(2-methyl-3-pyridinyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 154771275
4-[[2-[4-(dimethylamino)phenyl]phenyl]methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 90091653
(5R)-4-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 164631448
4-(1,4-dimethylpyrazole-3-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid
CID 138029585
1-[2-(5H-benzo[d][1,3]benzodioxocin-5-yloxy)ethyl]piperidine-4-carboxylic acid
CID 54554326

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The IUPAC name of 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid (CID 138021426) is 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid.
What is the SMILES notation for 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The canonical SMILES for 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is O=C(O)C1c2ccccc2OCCN1CCOC1CCOCC1.
What is the InChIKey of 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
The InChIKey is GXTWQQTYKSTHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c19-17(20)16-14-3-1-2-4-15(14)23-12-8-18(16)7-11-22-13-5-9-21-10-6-13/h1-4,13,16H,5-12H2,(H,19,20).
What are the key properties of 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid?
4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yloxy)ethyl]-3,5-dihydro-2H-1,4-benzoxazepine-5-carboxylic acid is sourced from PubChem (CID 138021426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).