3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione

C17H18FN3O3 — CID 164920052

IUPAC3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(c(F)c3C2=O)CCCNC4)C(=O)N1
InChIInChI=1S/C17H18FN3O3/c18-15-11-2-1-5-19-7-9(11)6-10-8-21(17(24)14(10)15)12-3-4-13(22)20-16(12)23/h6,12,19H,1-5,7-8H2,(H,20,22,23)
InChIKeyNCRCHJARYCHZSW-UHFFFAOYSA-N
MW331.35 g/mol
LogP0.62
Rot. Bonds1

About 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione

3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione (PubChem CID 164920052) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
PubChem CID164920052
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc4c(c(F)c3C2=O)CCCNC4)C(=O)N1
InChIInChI=1S/C17H18FN3O3/c18-15-11-2-1-5-19-7-9(11)6-10-8-21(17(24)14(10)15)12-3-4-13(22)20-16(12)23/h6,12,19H,1-5,7-8H2,(H,20,22,23)
InChIKeyNCRCHJARYCHZSW-UHFFFAOYSA-N
XLogP0.62
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione with MolForge

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Related Compounds

3-(4-fluoro-3-oxo-6,7,8,9-tetrahydro-1H-pyrrolo[3,4-f]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920128
(3S)-3-(3-oxo-5,6,7,8-tetrahydro-1H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164919945
2-(2,6-dioxopiperidin-3-yl)-7-fluoro-1-oxo-3H-isoindole-5-carboxylic acid
CID 167342551
3-(6-bromo-7-fluoro-4-methyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 171641221
2-(2,6-dioxopiperidin-3-yl)-4-fluoro-3-oxo-1H-isoindole-5-carboxylic acid
CID 167342511
2-(2,6-dioxopiperidin-3-yl)-1-oxo-7-(trifluoromethyl)-3H-isoindole-5-carboxylic acid
CID 167342426
4-amino-2-(2,6-dioxopiperidin-3-yl)-6,7,8,9-tetrahydropyrrolo[3,4-f]isoquinoline-1,3-dione
CID 171588129
[2-(2,6-dioxopiperidin-3-yl)-7-methoxy-1-oxo-3H-isoindol-5-yl]azanium
CID 163510675
3-(3-oxo-4-piperidin-3-yl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 155177569
3-(4-bromo-6-cyclopropyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342291
3-(4-amino-1-oxo-5,6,7,8-tetrahydro-3H-pyrrolo[3,4-g]isoquinolin-2-yl)piperidine-2,6-dione
CID 164920093
3-(4-fluoro-7-iodo-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 134348219

Frequently Asked Questions

What is the IUPAC name of 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione?
The IUPAC name of 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione (CID 164920052) is 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione.
What is the SMILES notation for 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione?
The canonical SMILES for 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione is O=C1CCC(N2Cc3cc4c(c(F)c3C2=O)CCCNC4)C(=O)N1.
What is the InChIKey of 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione?
The InChIKey is NCRCHJARYCHZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O3/c18-15-11-2-1-5-19-7-9(11)6-10-8-21(17(24)14(10)15)12-3-4-13(22)20-16(12)23/h6,12,19H,1-5,7-8H2,(H,20,22,23).
What are the key properties of 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione?
3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione has a molecular weight of 331.35 g/mol, XLogP of 0.62, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-fluoro-1-oxo-3,5,6,7,8,9-hexahydropyrrolo[3,4-h][2]benzazepin-2-yl)piperidine-2,6-dione is sourced from PubChem (CID 164920052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).