7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

C21H27N3O5S — CID 110212740

IUPAC7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)N3CCSCC3)CC1)NC2=O
InChIInChI=1S/C21H27N3O5S/c1-14(20(27)23-9-11-30-12-10-23)24-8-7-21(6-5-18(24)25)22-19(26)16-4-3-15(28-2)13-17(16)29-21/h3-4,13-14H,5-12H2,1-2H3,(H,22,26)
InChIKeyUEDDKCGMRVLZGW-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.49
Rot. Bonds3

About 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione

7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (PubChem CID 110212740) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
PubChem CID110212740
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC Name7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
SMILESCOc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)N3CCSCC3)CC1)NC2=O
InChIInChI=1S/C21H27N3O5S/c1-14(20(27)23-9-11-30-12-10-23)24-8-7-21(6-5-18(24)25)22-19(26)16-4-3-15(28-2)13-17(16)29-21/h3-4,13-14H,5-12H2,1-2H3,(H,22,26)
InChIKeyUEDDKCGMRVLZGW-UHFFFAOYSA-N
XLogP1.49
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(7-methoxy-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(2-methylcyclohexyl)propanamide
CID 110212743
7-methoxy-1'-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 51583615
(2S)-N-cyclobutyl-2-[(2R)-2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl]propanamide
CID 95793611
1'-(2-methylpropanoyl)spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 53016592
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 110212306
2-(7-methoxy-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)-N-(4-methylcyclohexyl)propanamide
CID 110213146
1'-[1-(4-methoxyphenyl)cyclopentanecarbonyl]spiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 16672353
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212312
1'-(4,8-dimethoxynaphthalene-2-carbonyl)-6-methoxyspiro[3H-1,3-benzoxazine-2,4'-piperidine]-4-one
CID 44608428
8-methoxy-1'-(2-oxo-2-pyrrolidin-1-ylethyl)spiro[3,4-dihydro-1,4-benzoxazepine-2,5'-azepane]-2',5-dione
CID 46962509
1'-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione
CID 110212072
(1'S,2S,4'R,5'S)-7-methoxy-5'-(4-propan-2-ylpiperazine-1-carbonyl)spiro[3H-1,3-benzoxazine-2,2'-bicyclo[2.2.2]octane]-4-one
CID 98069827

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The IUPAC name of 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione (CID 110212740) is 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The canonical SMILES for 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is COc1ccc2c(c1)OC1(CCC(=O)N(C(C)C(=O)N3CCSCC3)CC1)NC2=O.
What is the InChIKey of 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
The InChIKey is UEDDKCGMRVLZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-14(20(27)23-9-11-30-12-10-23)24-8-7-21(6-5-18(24)25)22-19(26)16-4-3-15(28-2)13-17(16)29-21/h3-4,13-14H,5-12H2,1-2H3,(H,22,26).
What are the key properties of 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione?
7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione has a molecular weight of 433.53 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-1'-(1-oxo-1-thiomorpholin-4-ylpropan-2-yl)spiro[3H-1,3-benzoxazine-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110212740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).