1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C22H20N2O — CID 594662

IUPAC1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3
InChIKeyCQTRKDFIQFOAQV-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.06
Rot. Bonds

About 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 594662) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID594662
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3
InChIKeyCQTRKDFIQFOAQV-UHFFFAOYSA-N
XLogP5.06
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 594662) is 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is CQTRKDFIQFOAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-21(2)17-10-6-7-11-18(17)24(3)22(21)14-23-20-16-9-5-4-8-15(16)12-13-19(20)25-22/h4-14H,1-3H3.
What are the key properties of 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 328.42 g/mol, XLogP of 5.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 594662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).