2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid

C16H19NO4 — CID 164694844

IUPAC2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
SMILESO=C(O)CN1CCCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C16H19NO4/c18-13-10-16(21-14-5-2-1-4-12(13)14)6-3-8-17(9-7-16)11-15(19)20/h1-2,4-5H,3,6-11H2,(H,19,20)
InChIKeyJWMBLUJIRMUIOF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.96
Rot. Bonds2

About 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid

2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid (PubChem CID 164694844) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid.

Molecular Properties

Compound Name2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
PubChem CID164694844
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid
SMILESO=C(O)CN1CCCC2(CC1)CC(=O)c1ccccc1O2
InChIInChI=1S/C16H19NO4/c18-13-10-16(21-14-5-2-1-4-12(13)14)6-3-8-17(9-7-16)11-15(19)20/h1-2,4-5H,3,6-11H2,(H,19,20)
InChIKeyJWMBLUJIRMUIOF-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetamide
CID 164696517
1'-(1,3-thiazol-2-ylmethyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164693461
[2-oxo-2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)ethyl]urea
CID 164695148
2-(4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carbonyl)benzoic acid
CID 7260656
1'-benzylspiro[3H-chromene-2,3'-pyrrolidine]-4-one
CID 130157727
1'-[(5-chloro-2-pyridinyl)methyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164694401
1'-[3-(1,2,4-triazol-4-yl)propanoyl]spiro[3H-chromene-2,4'-azepane]-4-one
CID 164695858
formic acid;methyl 5-[(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)methyl]furan-2-carboxylate
CID 166599635
1'-(morpholine-4-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 126468398
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
N-cyclopentyl-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 46353341
1'-(1-methyl-6-oxopyridine-3-carbonyl)spiro[3H-chromene-2,4'-azepane]-4-one
CID 164691166

Frequently Asked Questions

What is the IUPAC name of 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid?
The IUPAC name of 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid (CID 164694844) is 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid.
What is the SMILES notation for 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid?
The canonical SMILES for 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid is O=C(O)CN1CCCC2(CC1)CC(=O)c1ccccc1O2.
What is the InChIKey of 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid?
The InChIKey is JWMBLUJIRMUIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-13-10-16(21-14-5-2-1-4-12(13)14)6-3-8-17(9-7-16)11-15(19)20/h1-2,4-5H,3,6-11H2,(H,19,20).
What are the key properties of 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid?
2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid has a molecular weight of 289.33 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxospiro[3H-chromene-2,4'-azepane]-1'-yl)acetic acid is sourced from PubChem (CID 164694844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).