2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide

C20H24N4O4 — CID 51596542

IUPAC2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
SMILESCc1nonc1CC(=O)N[C@@H]1C[C@@]2(CCC(=O)N(C)CC2)Oc2ccccc21
InChIInChI=1S/C20H24N4O4/c1-13-15(23-28-22-13)11-18(25)21-16-12-20(8-7-19(26)24(2)10-9-20)27-17-6-4-3-5-14(16)17/h3-6,16H,7-12H2,1-2H3,(H,21,25)/t16-,20+/m1/s1
InChIKeyNYYKTWBIDZQAFA-UZLBHIALSA-N
MW384.44 g/mol
LogP1.94
Rot. Bonds3

About 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide

2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide (PubChem CID 51596542) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide.

Molecular Properties

Compound Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
PubChem CID51596542
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide
SMILESCc1nonc1CC(=O)N[C@@H]1C[C@@]2(CCC(=O)N(C)CC2)Oc2ccccc21
InChIInChI=1S/C20H24N4O4/c1-13-15(23-28-22-13)11-18(25)21-16-12-20(8-7-19(26)24(2)10-9-20)27-17-6-4-3-5-14(16)17/h3-6,16H,7-12H2,1-2H3,(H,21,25)/t16-,20+/m1/s1
InChIKeyNYYKTWBIDZQAFA-UZLBHIALSA-N
XLogP1.94
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-pyridin-4-ylacetamide
CID 110212852
3,5-dimethyl-N-(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-1,2-oxazole-4-carboxamide
CID 110212861
N-methyl-N-[2-[(1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)amino]-2-oxoethyl]furan-2-carboxamide
CID 110212869
4-chloro-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-1H-pyrazole-5-carboxamide
CID 51598875
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2S,4S)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
CID 95794687
(2S)-3-(3,5-dimethylpyrazol-1-yl)-2-methyl-N-[(2R,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]propanamide
CID 124817974
3,3,3-trifluoro-N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)propanamide
CID 131643090
2-(3,6-dioxo-1H-pyridazin-2-yl)-N-[(4R)-1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 9264917
N-(1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl)-2-(tetrazol-1-yl)acetamide
CID 46961198
N-[(2S,4S)-1'-ethyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 51595179
2-(2-oxopyrrolidin-1-yl)-N-[(4S)-spiro[3,4-dihydrochromene-2,1'-cyclopentane]-4-yl]acetamide
CID 99626194
N-(1'-methylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl)-2-[4-(tetrazol-1-yl)phenyl]acetamide
CID 112821163

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The IUPAC name of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide (CID 51596542) is 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide.
What is the SMILES notation for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The canonical SMILES for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide is Cc1nonc1CC(=O)N[C@@H]1C[C@@]2(CCC(=O)N(C)CC2)Oc2ccccc21.
What is the InChIKey of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
The InChIKey is NYYKTWBIDZQAFA-UZLBHIALSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-13-15(23-28-22-13)11-18(25)21-16-12-20(8-7-19(26)24(2)10-9-20)27-17-6-4-3-5-14(16)17/h3-6,16H,7-12H2,1-2H3,(H,21,25)/t16-,20+/m1/s1.
What are the key properties of 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide?
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide has a molecular weight of 384.44 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[(2S,4R)-1'-methyl-2'-oxospiro[3,4-dihydrochromene-2,5'-azepane]-4-yl]acetamide is sourced from PubChem (CID 51596542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).