2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione

C26H22N2O3 — CID 163213576

IUPAC2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione
SMILESCC(C)(C)C1=Nc2ccccc2C2(O1)C(=O)N(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C26H22N2O3/c1-25(2,3)23-27-21-16-10-9-15-20(21)26(31-23)19-14-8-7-13-18(19)22(29)28(24(26)30)17-11-5-4-6-12-17/h4-16H,1-3H3
InChIKeyHTHTUPBBTTYRMR-UHFFFAOYSA-N
MW410.47 g/mol
LogP5.22
Rot. Bonds1

About 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione

2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione (PubChem CID 163213576) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione
PubChem CID163213576
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione
SMILESCC(C)(C)C1=Nc2ccccc2C2(O1)C(=O)N(c1ccccc1)C(=O)c1ccccc12
InChIInChI=1S/C26H22N2O3/c1-25(2,3)23-27-21-16-10-9-15-20(21)26(31-23)19-14-8-7-13-18(19)22(29)28(24(26)30)17-11-5-4-6-12-17/h4-16H,1-3H3
InChIKeyHTHTUPBBTTYRMR-UHFFFAOYSA-N
XLogP5.22
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.47
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione?
The IUPAC name of 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione (CID 163213576) is 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione is CC(C)(C)C1=Nc2ccccc2C2(O1)C(=O)N(c1ccccc1)C(=O)c1ccccc12.
What is the InChIKey of 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione?
The InChIKey is HTHTUPBBTTYRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-25(2,3)23-27-21-16-10-9-15-20(21)26(31-23)19-14-8-7-13-18(19)22(29)28(24(26)30)17-11-5-4-6-12-17/h4-16H,1-3H3.
What are the key properties of 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione?
2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione has a molecular weight of 410.47 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2'-phenylspiro[3,1-benzoxazine-4,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 163213576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).