(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

C23H23N3O4 — CID 166649129

IUPAC(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H23N3O4/c27-20-6-4-18(23(28)24-20)22-21-17-3-2-16(10-13(17)1-5-19(21)30-25-22)29-8-7-26-11-14-9-15(14)12-26/h1-3,5,10,14-15,18H,4,6-9,11-12H2,(H,24,27,28)/t14?,15?,18-/m0/s1
InChIKeyQTKGSSGWSAFKFV-JMLCCBQJSA-N
MW405.45 g/mol
LogP2.83
Rot. Bonds5

About (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione

(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (PubChem CID 166649129) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
PubChem CID166649129
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
SMILESO=C1CC[C@@H](c2noc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)N1
InChIInChI=1S/C23H23N3O4/c27-20-6-4-18(23(28)24-20)22-21-17-3-2-16(10-13(17)1-5-19(21)30-25-22)29-8-7-26-11-14-9-15(14)12-26/h1-3,5,10,14-15,18H,4,6-9,11-12H2,(H,24,27,28)/t14?,15?,18-/m0/s1
InChIKeyQTKGSSGWSAFKFV-JMLCCBQJSA-N
XLogP2.83
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167000970
3-[7-(2-piperazin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648831
3-[7-[3-methyl-6-(1-methylpiperidin-4-yl)hexoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166648993
(3R)-3-[7-(difluoromethoxy)benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 166649093
(4R)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-piperidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4R)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione;(4S)-4-[7-(2-pyrrolidin-1-ylethoxy)benzo[e][1,2]benzoxazol-1-yl]cyclohexane-1,3-dione
CID 165024623
(3S)-3-(7-bromobenzo[e][1,2]benzoxazol-1-yl)piperidine-2,6-dione
CID 163969965
tert-butyl 4-[2-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]oxyethyl-methylamino]piperidine-1-carboxylate
CID 161398393
1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazole-7-carbaldehyde
CID 166648979
(3S)-3-[7-[(2-methoxyethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001174
N-[1-(2,6-dioxopiperidin-3-yl)benzo[e][1,2]benzoxazol-7-yl]-N-methylsulfonylmethanesulfonamide
CID 167000987
(3R)-3-[7-[(dimethylamino)methyl]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione
CID 167001494
N-[1-[(3S)-2,6-dioxopiperidin-3-yl]benzo[e][1,2]benzoxazol-7-yl]acetamide
CID 166649115

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The IUPAC name of (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione (CID 166649129) is (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is O=C1CC[C@@H](c2noc3ccc4cc(OCCN5CC6CC6C5)ccc4c23)C(=O)N1.
What is the InChIKey of (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
The InChIKey is QTKGSSGWSAFKFV-JMLCCBQJSA-N. The full InChI is InChI=1S/C23H23N3O4/c27-20-6-4-18(23(28)24-20)22-21-17-3-2-16(10-13(17)1-5-19(21)30-25-22)29-8-7-26-11-14-9-15(14)12-26/h1-3,5,10,14-15,18H,4,6-9,11-12H2,(H,24,27,28)/t14?,15?,18-/m0/s1.
What are the key properties of (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione?
(3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione has a molecular weight of 405.45 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[7-[2-(3-azabicyclo[3.1.0]hexan-3-yl)ethoxy]benzo[e][1,2]benzoxazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 166649129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).