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

C22H20N2O — CID 682052

IUPAC(3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@]12C=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/t22-/m1/s1
InChIKeyCQTRKDFIQFOAQV-JOCHJYFZSA-N
MW328.42 g/mol
LogP5.06
Rot. Bonds

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

(3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 682052) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name(3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID682052
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name(3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccccc2C(C)(C)[C@]12C=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/t22-/m1/s1
InChIKeyCQTRKDFIQFOAQV-JOCHJYFZSA-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

Analyze (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 682052) is (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccccc2C(C)(C)[C@]12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is CQTRKDFIQFOAQV-JOCHJYFZSA-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/t22-/m1/s1.
What are the key properties of (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
(3S)-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 (3S)-1',3',3'-trimethylspiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 682052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).