1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione

C24H31N3O5 — CID 110212803

IUPAC1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESCC(=O)N1CCCN(C(=O)C(C)N2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C24H31N3O5/c1-17(23(31)26-12-5-11-25(14-15-26)18(2)28)27-13-10-24(9-8-22(27)30)16-20(29)19-6-3-4-7-21(19)32-24/h3-4,6-7,17H,5,8-16H2,1-2H3
InChIKeyNIMZWMYLDOQQTE-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.87
Rot. Bonds2

About 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione

1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione (PubChem CID 110212803) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione.

Molecular Properties

Compound Name1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
PubChem CID110212803
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Name1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
SMILESCC(=O)N1CCCN(C(=O)C(C)N2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CC1
InChIInChI=1S/C24H31N3O5/c1-17(23(31)26-12-5-11-25(14-15-26)18(2)28)27-13-10-24(9-8-22(27)30)16-20(29)19-6-3-4-7-21(19)32-24/h3-4,6-7,17H,5,8-16H2,1-2H3
InChIKeyNIMZWMYLDOQQTE-UHFFFAOYSA-N
XLogP1.87
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1'-[(2R)-1-(4-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 95794502
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-propan-2-ylpropanamide
CID 95794519
1-[2-(2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl)propanoyl]piperidine-4-carboxamide
CID 110212788
1'-(2-methylpropanoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 7260499
(2R)-N-[3-(dimethylamino)propyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92551471
1'-[1-(3-hydroxypiperidin-1-yl)-1-oxopropan-2-yl]-6-methylspiro[3H-chromene-2,5'-azepane]-2',4-dione
CID 110213147
(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
7-methoxy-1'-[(2S)-2-(2-oxopyrrolidin-1-yl)propanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 51583615
(2R)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]propanamide
CID 92603462
(2R)-2-[(2R)-2',4-dioxospiro[3H-chromene-2,5'-azepane]-1'-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 124813926
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 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The IUPAC name of 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione (CID 110212803) is 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione.
What is the SMILES notation for 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The canonical SMILES for 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione is CC(=O)N1CCCN(C(=O)C(C)N2CCC3(CCC2=O)CC(=O)c2ccccc2O3)CC1.
What is the InChIKey of 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
The InChIKey is NIMZWMYLDOQQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-17(23(31)26-12-5-11-25(14-15-26)18(2)28)27-13-10-24(9-8-22(27)30)16-20(29)19-6-3-4-7-21(19)32-24/h3-4,6-7,17H,5,8-16H2,1-2H3.
What are the key properties of 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione?
1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione has a molecular weight of 441.53 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-acetyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]spiro[3H-chromene-2,5'-azepane]-2',4-dione is sourced from PubChem (CID 110212803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).