6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione

C21H21N3O5 — CID 59392421

IUPAC6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione
SMILESCN1C(=O)C2(OC2c2ccccc2[N+](=O)[O-])N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-20(13-14-9-5-4-6-10-14)18(25)23(3)21(19(26)22(20)2)17(29-21)15-11-7-8-12-16(15)24(27)28/h4-12,17H,13H2,1-3H3
InChIKeyMPLJMZMUTMTUOG-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.29
Rot. Bonds4

About 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione

6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione (PubChem CID 59392421) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione.

Molecular Properties

Compound Name6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione
PubChem CID59392421
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione
SMILESCN1C(=O)C2(OC2c2ccccc2[N+](=O)[O-])N(C)C(=O)C1(C)Cc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-20(13-14-9-5-4-6-10-14)18(25)23(3)21(19(26)22(20)2)17(29-21)15-11-7-8-12-16(15)24(27)28/h4-12,17H,13H2,1-3H3
InChIKeyMPLJMZMUTMTUOG-UHFFFAOYSA-N
XLogP2.29
TPSA96.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione?
The IUPAC name of 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione (CID 59392421) is 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione.
What is the SMILES notation for 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione?
The canonical SMILES for 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione is CN1C(=O)C2(OC2c2ccccc2[N+](=O)[O-])N(C)C(=O)C1(C)Cc1ccccc1.
What is the InChIKey of 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione?
The InChIKey is MPLJMZMUTMTUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-20(13-14-9-5-4-6-10-14)18(25)23(3)21(19(26)22(20)2)17(29-21)15-11-7-8-12-16(15)24(27)28/h4-12,17H,13H2,1-3H3.
What are the key properties of 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione?
6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione has a molecular weight of 395.42 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-5,6,8-trimethyl-2-(2-nitrophenyl)-1-oxa-5,8-diazaspiro[2.5]octane-4,7-dione is sourced from PubChem (CID 59392421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).