spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione

C17H19N3O3 — CID 164920294

IUPACspiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione
SMILESO=C1CCC2(CCc3ccc4c(c3C(=O)N2)CCNC4)C(=O)N1
InChIInChI=1S/C17H19N3O3/c21-13-4-7-17(16(23)19-13)6-3-10-1-2-11-9-18-8-5-12(11)14(10)15(22)20-17/h1-2,18H,3-9H2,(H,20,22)(H,19,21,23)
InChIKeyRXFMSFIMMPWMIN-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.18
Rot. Bonds

About spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione

spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione (PubChem CID 164920294) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione.

Molecular Properties

Compound Namespiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione
PubChem CID164920294
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Namespiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione
SMILESO=C1CCC2(CCc3ccc4c(c3C(=O)N2)CCNC4)C(=O)N1
InChIInChI=1S/C17H19N3O3/c21-13-4-7-17(16(23)19-13)6-3-10-1-2-11-9-18-8-5-12(11)14(10)15(22)20-17/h1-2,18H,3-9H2,(H,20,22)(H,19,21,23)
InChIKeyRXFMSFIMMPWMIN-UHFFFAOYSA-N
XLogP0.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,4,7,8,9,10-hexahydropyrido[4,3-f]quinoxaline-2,3-dione
CID 10443331
3-fluoro-3-(3-oxo-1,6,7,8-tetrahydropyrrolo[3,4-e]isoindol-2-yl)piperidine-2,6-dione
CID 164919999
3-methyl-3-(3-oxo-1,6,7,8-tetrahydropyrrolo[3,4-e]isoindol-2-yl)piperidine-2,6-dione
CID 164919881
1,3-diazaspiro[4.5]decane-2,4,8-trione
CID 66728930
5,6,7,8-tetrahydro-2H-pyrido[3,4-d]pyridazin-1-one;hydrochloride
CID 71743924
1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 66741717
5-methoxy-1,2,3,4-tetrahydroisoquinolin-6-amine
CID 84656591
(3S)-6-[[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]methoxy]spiro[4,5-dihydro-2H-2-benzazepine-3,3'-piperidine]-1,2',6'-trione
CID 129236747
6-chloro-5-fluoro-1,2,3,4-tetrahydroisoquinoline
CID 53418628
ethane;1,4,9-triazaspiro[5.5]undecane-2,5-dione
CID 142838898
5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 84652626
6-bromo-1,2,3,4-tetrahydroisoquinolin-5-ol
CID 84691693

Frequently Asked Questions

What is the IUPAC name of spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione?
The IUPAC name of spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione (CID 164920294) is spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione.
What is the SMILES notation for spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione?
The canonical SMILES for spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione is O=C1CCC2(CCc3ccc4c(c3C(=O)N2)CCNC4)C(=O)N1.
What is the InChIKey of spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione?
The InChIKey is RXFMSFIMMPWMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c21-13-4-7-17(16(23)19-13)6-3-10-1-2-11-9-18-8-5-12(11)14(10)15(22)20-17/h1-2,18H,3-9H2,(H,20,22)(H,19,21,23).
What are the key properties of spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione?
spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione has a molecular weight of 313.36 g/mol, XLogP of 0.18, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[4,5,8,9,10,11-hexahydro-2H-pyrido[3,4-i][2]benzazepine-3,3'-piperidine]-1,2',6'-trione is sourced from PubChem (CID 164920294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).