(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C22H28N2O6S — CID 124813926

IUPAC(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H28N2O6S/c1-15(21(27)23(2)16-8-12-31(28,29)14-16)24-11-10-22(9-7-20(24)26)13-18(25)17-5-3-4-6-19(17)30-22/h3-6,15-16H,7-14H2,1-2H3/t15-,16+,22-/m1/s1
InChIKeyWGOVXUXNBJKRQU-ZMPRRUGASA-N
MW448.54 g/mol
LogP1.44
Rot. Bonds3

About (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 124813926) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID124813926
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Name(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2
InChIInChI=1S/C22H28N2O6S/c1-15(21(27)23(2)16-8-12-31(28,29)14-16)24-11-10-22(9-7-20(24)26)13-18(25)17-5-3-4-6-19(17)30-22/h3-6,15-16H,7-14H2,1-2H3/t15-,16+,22-/m1/s1
InChIKeyWGOVXUXNBJKRQU-ZMPRRUGASA-N
XLogP1.44
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide with MolForge

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Related Compounds

(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 95794502
(2R)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-[(2S)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 95794999
N-(1,1-dioxothiolan-3-yl)-2-(6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanamide
CID 110213165
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(2R)-6-methyl-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 124827507
1-[2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanoyl]piperidine-4-carboxamide
CID 110212788
1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110212803
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
(2R)-2-(2,3-dihydroindol-1-yl)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 9432308
(2S)-2-[(2S)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-(2-morpholin-4-ylethyl)propanamide
CID 95794521
(2S)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[2-(3-methylpyrazol-1-yl)ethyl]propanamide
CID 92562568
2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylacetamide
CID 95794446

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 124813926) is (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is C[C@H](C(=O)N(C)[C@H]1CCS(=O)(=O)C1)N1CC[C@]2(CCC1=O)CC(=O)c1ccccc1O2.
What is the InChIKey of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is WGOVXUXNBJKRQU-ZMPRRUGASA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-15(21(27)23(2)16-8-12-31(28,29)14-16)24-11-10-22(9-7-20(24)26)13-18(25)17-5-3-4-6-19(17)30-22/h3-6,15-16H,7-14H2,1-2H3/t15-,16+,22-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 448.54 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 124813926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).