3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one

C20H20N2O3 — CID 95127743

IUPAC3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C20H20N2O3/c23-18-16(6-3-12-21-18)19(24)22-13-4-9-20(11-14-22)10-8-15-5-1-2-7-17(15)25-20/h1-3,5-8,10,12H,4,9,11,13-14H2,(H,21,23)/t20-/m1/s1
InChIKeyFFUABAZRGDVCCE-HXUWFJFHSA-N
MW336.39 g/mol
LogP2.85
Rot. Bonds1

About 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one

3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one (PubChem CID 95127743) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
PubChem CID95127743
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one
SMILESO=C(c1ccc[nH]c1=O)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1
InChIInChI=1S/C20H20N2O3/c23-18-16(6-3-12-21-18)19(24)22-13-4-9-20(11-14-22)10-8-15-5-1-2-7-17(15)25-20/h1-3,5-8,10,12H,4,9,11,13-14H2,(H,21,23)/t20-/m1/s1
InChIKeyFFUABAZRGDVCCE-HXUWFJFHSA-N
XLogP2.85
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(spiro[azepane-4,2'-chromene]-1-carbonyl)benzonitrile
CID 50964126
2-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-quinolin-4-one
CID 95228152
[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
spiro[azepane-4,2'-chromene]-1-yl(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 50960991
(2-methoxypyrimidin-5-yl)-[(4S)-spiro[azepane-4,2'-chromene]-1-yl]methanone
CID 95125230
2-propan-2-yloxy-1-[(4R)-spiro[azepane-4,2'-chromene]-1-yl]ethanone
CID 95122993
(2-bromophenyl)-(6-phenylspiro[chromene-2,4'-piperidine]-1'-yl)methanone
CID 108754025
2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
CID 167949320
2-spiro[chromene-2,4'-piperidine]-1'-ylacetic acid
CID 68981311
(3R)-1'-(2-oxo-1H-pyridine-3-carbonyl)spiro[1H-indole-3,3'-piperidine]-2-one
CID 95712790

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one (CID 95127743) is 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one is O=C(c1ccc[nH]c1=O)N1CCC[C@@]2(C=Cc3ccccc3O2)CC1.
What is the InChIKey of 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is FFUABAZRGDVCCE-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-18-16(6-3-12-21-18)19(24)22-13-4-9-20(11-14-22)10-8-15-5-1-2-7-17(15)25-20/h1-3,5-8,10,12H,4,9,11,13-14H2,(H,21,23)/t20-/m1/s1.
What are the key properties of 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one?
3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 336.39 g/mol, XLogP of 2.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-spiro[azepane-4,2'-chromene]-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 95127743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).