2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile

C22H20N2O2 — CID 50964126

IUPAC2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C22H20N2O2/c23-16-18-7-1-3-8-19(18)21(25)24-14-5-11-22(13-15-24)12-10-17-6-2-4-9-20(17)26-22/h1-4,6-10,12H,5,11,13-15H2
InChIKeyFNUZPMRMRLXMMH-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.03
Rot. Bonds1

About 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile

2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile (PubChem CID 50964126) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile.

Molecular Properties

Compound Name2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
PubChem CID50964126
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
SMILESN#Cc1ccccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C22H20N2O2/c23-16-18-7-1-3-8-19(18)21(25)24-14-5-11-22(13-15-24)12-10-17-6-2-4-9-20(17)26-22/h1-4,6-10,12H,5,11,13-15H2
InChIKeyFNUZPMRMRLXMMH-UHFFFAOYSA-N
XLogP4.03
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
CID 95127743
[2-(methylamino)-3-pyridinyl]-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95147443
isoquinolin-5-yl(spiro[azepane-4,2'-chromene]-1-yl)methanone
CID 50959341
(3,5-dihydroxy-4-methylphenyl)-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125753
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 50960991
N-ethylspiro[azepane-4,2'-chromene]-1-carboxamide
CID 50965687
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one
CID 95228152
1-(2-cyanobenzoyl)-3-methylpiperidine-3-carbonitrile
CID 90650999
3-(6-phenylspiro[chromene-2,4'-piperidine]-1'-carbonyl)benzonitrile
CID 108730474
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025

Frequently Asked Questions

What is the IUPAC name of 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile?
The IUPAC name of 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile (CID 50964126) is 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile.
What is the SMILES notation for 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile?
The canonical SMILES for 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile is N#Cc1ccccc1C(=O)N1CCCC2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile?
The InChIKey is FNUZPMRMRLXMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c23-16-18-7-1-3-8-19(18)21(25)24-14-5-11-22(13-15-24)12-10-17-6-2-4-9-20(17)26-22/h1-4,6-10,12H,5,11,13-15H2.
What are the key properties of 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile?
2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile has a molecular weight of 344.41 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile is sourced from PubChem (CID 50964126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).