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

C26H22N2O — CID 23238742

IUPAC1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C26H22N2O/c1-25(2)23-19-10-6-4-8-17(19)12-14-21(23)28(3)26(25)16-27-24-20-11-7-5-9-18(20)13-15-22(24)29-26/h4-16H,1-3H3
InChIKeyUZNVMAMFELIPLN-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.21
Rot. Bonds

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

1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (PubChem CID 23238742) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].

Molecular Properties

Compound Name1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
PubChem CID23238742
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]
SMILESCN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C26H22N2O/c1-25(2)23-19-10-6-4-8-17(19)12-14-21(23)28(3)26(25)16-27-24-20-11-7-5-9-18(20)13-15-22(24)29-26/h4-16H,1-3H3
InChIKeyUZNVMAMFELIPLN-UHFFFAOYSA-N
XLogP6.21
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The IUPAC name of 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] (CID 23238742) is 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine].
What is the SMILES notation for 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The canonical SMILES for 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is CN1c2ccc3ccccc3c2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
The InChIKey is UZNVMAMFELIPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-25(2)23-19-10-6-4-8-17(19)12-14-21(23)28(3)26(25)16-27-24-20-11-7-5-9-18(20)13-15-22(24)29-26/h4-16H,1-3H3.
What are the key properties of 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine]?
1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] has a molecular weight of 378.48 g/mol, XLogP of 6.21, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trimethylspiro[benzo[e]indole-2,3'-benzo[f][1,4]benzoxazine] is sourced from PubChem (CID 23238742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).