3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

C22H15F2N3O3 — CID 155710177

IUPAC3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(C(F)(F)c5ccccc5)cnc2c34)C(=O)N1
InChIInChI=1S/C22H15F2N3O3/c23-22(24,12-5-2-1-3-6-12)15-11-25-19-18-13(15)7-4-8-14(18)21(30)27(19)16-9-10-17(28)26-20(16)29/h1-8,11,16H,9-10H2,(H,26,28,29)
InChIKeyNYTVHYBHXLWPAX-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.14
Rot. Bonds3

About 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione

3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (PubChem CID 155710177) has the molecular formula C22H15F2N3O3 and a molecular weight of 407.38 g/mol. Its IUPAC name is 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
PubChem CID155710177
Molecular FormulaC22H15F2N3O3
Molecular Weight407.38 g/mol
Exact Mass407.11
IUPAC Name3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2C(=O)c3cccc4c(C(F)(F)c5ccccc5)cnc2c34)C(=O)N1
InChIInChI=1S/C22H15F2N3O3/c23-22(24,12-5-2-1-3-6-12)15-11-25-19-18-13(15)7-4-8-14(18)21(30)27(19)16-9-10-17(28)26-20(16)29/h1-8,11,16H,9-10H2,(H,26,28,29)
InChIKeyNYTVHYBHXLWPAX-UHFFFAOYSA-N
XLogP3.14
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710381
ethane;3-[3-oxo-9-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfanyl)-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710380
3-[6-[difluoro-[1-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155208073
ethane;3-[9-[fluoro(1H-pyrrolo[2,3-c]pyridin-3-yl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710517
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2,2,2-trifluoroacetic acid
CID 175762489
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
ethane;3-[9-[methyl(1H-pyrrolo[2,3-b]pyridin-3-yl)amino]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710620
3-[9-[hydroxy(phenyl)methyl]-3-oxo-2,10-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione
CID 155710760
3-(10-chloro-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 163259400
3-(10-bromo-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-2-yl)piperidine-2,6-dione
CID 167009359

Frequently Asked Questions

What is the IUPAC name of 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione (CID 155710177) is 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is O=C1CCC(N2C(=O)c3cccc4c(C(F)(F)c5ccccc5)cnc2c34)C(=O)N1.
What is the InChIKey of 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
The InChIKey is NYTVHYBHXLWPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F2N3O3/c23-22(24,12-5-2-1-3-6-12)15-11-25-19-18-13(15)7-4-8-14(18)21(30)27(19)16-9-10-17(28)26-20(16)29/h1-8,11,16H,9-10H2,(H,26,28,29).
What are the key properties of 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione?
3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione has a molecular weight of 407.38 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[difluoro(phenyl)methyl]-3-oxo-2,11-diazatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 155710177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).