1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]

C26H22N2O — CID 3754026

IUPAC1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c3ccccc3c3ccccc13)O2
InChIInChI=1S/C26H22N2O/c1-25(2)21-14-8-9-15-22(21)28(3)26(25)16-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)29-26/h4-16H,1-3H3
InChIKeyJTRRHUVYCPAWOM-UHFFFAOYSA-N
MW378.48 g/mol
LogP6.21
Rot. Bonds

About 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]

1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] (PubChem CID 3754026) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine].

Molecular Properties

Compound Name1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
PubChem CID3754026
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(c3ccccc3c3ccccc13)O2
InChIInChI=1S/C26H22N2O/c1-25(2)21-14-8-9-15-22(21)28(3)26(25)16-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)29-26/h4-16H,1-3H3
InChIKeyJTRRHUVYCPAWOM-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The IUPAC name of 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] (CID 3754026) is 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine].
What is the SMILES notation for 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The canonical SMILES for 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] is CN1c2ccccc2C(C)(C)C12C=Nc1c(c3ccccc3c3ccccc13)O2.
What is the InChIKey of 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
The InChIKey is JTRRHUVYCPAWOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-25(2)21-14-8-9-15-22(21)28(3)26(25)16-27-23-19-12-6-4-10-17(19)18-11-5-7-13-20(18)24(23)29-26/h4-16H,1-3H3.
What are the key properties of 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine]?
1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] 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 1,3,3-trimethylspiro[indole-2,2'-phenanthro[9,10-b][1,4]oxazine] is sourced from PubChem (CID 3754026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).