3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol

C21H23NO2 — CID 50958228

IUPAC3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol
SMILESOc1cccc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H23NO2/c23-19-7-3-5-17(15-19)16-22-13-4-10-21(12-14-22)11-9-18-6-1-2-8-20(18)24-21/h1-3,5-9,11,15,23H,4,10,12-14,16H2
InChIKeyAOXPEGQMNQPHCS-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.22
Rot. Bonds2

About 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol

3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol (PubChem CID 50958228) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol.

Molecular Properties

Compound Name3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol
PubChem CID50958228
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol
SMILESOc1cccc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1
InChIInChI=1S/C21H23NO2/c23-19-7-3-5-17(15-19)16-22-13-4-10-21(12-14-22)11-9-18-6-1-2-8-20(18)24-21/h1-3,5-9,11,15,23H,4,10,12-14,16H2
InChIKeyAOXPEGQMNQPHCS-UHFFFAOYSA-N
XLogP4.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1'-benzylspiro[chromene-2,4'-piperidine]
CID 12887958
1-[[2-(methoxymethyl)pyrimidin-5-yl]methyl]spiro[azepane-4,2'-chromene]
CID 50952558
3-[4-[[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methyl]phenyl]prop-2-yn-1-ol
CID 95148314
3-[5-(spiro[azepane-4,2'-chromene]-1-ylmethyl)thiophen-3-yl]prop-2-yn-1-ol
CID 50962193
1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]spiro[azepane-4,2'-chromene]
CID 50961489
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
2-spiro[chromene-2,4'-piperidine]-1'-ylethanamine
CID 82046760
(4S)-1-[6-(methoxymethyl)pyrimidin-4-yl]spiro[azepane-4,2'-chromene]
CID 97195341
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
3-[[(6R)-2,4-diaminospiro[5H-furo[2,3-d]pyrimidine-6,4'-azepane]-1'-yl]methyl]phenol
CID 124946316
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068

Frequently Asked Questions

What is the IUPAC name of 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol?
The IUPAC name of 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol (CID 50958228) is 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol.
What is the SMILES notation for 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol?
The canonical SMILES for 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol is Oc1cccc(CN2CCCC3(C=Cc4ccccc4O3)CC2)c1.
What is the InChIKey of 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol?
The InChIKey is AOXPEGQMNQPHCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2/c23-19-7-3-5-17(15-19)16-22-13-4-10-21(12-14-22)11-9-18-6-1-2-8-20(18)24-21/h1-3,5-9,11,15,23H,4,10,12-14,16H2.
What are the key properties of 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol?
3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol has a molecular weight of 321.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(spiro[azepane-4,2'-chromene]-1-ylmethyl)phenol is sourced from PubChem (CID 50958228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).