1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

C23H19F3N2O2 — CID 22486103

IUPAC1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(OC(F)(F)F)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C23H19F3N2O2/c1-21(2)17-12-15(29-23(24,25)26)9-10-18(17)28(3)22(21)13-27-20-16-7-5-4-6-14(16)8-11-19(20)30-22/h4-13H,1-3H3
InChIKeyZBBGPMFUWGKXTM-UHFFFAOYSA-N
MW412.41 g/mol
LogP5.96
Rot. Bonds1

About 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]

1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (PubChem CID 22486103) has the molecular formula C23H19F3N2O2 and a molecular weight of 412.41 g/mol. Its IUPAC name is 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
PubChem CID22486103
Molecular FormulaC23H19F3N2O2
Molecular Weight412.41 g/mol
Exact Mass412.14
IUPAC Name1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]
SMILESCN1c2ccc(OC(F)(F)F)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2
InChIInChI=1S/C23H19F3N2O2/c1-21(2)17-12-15(29-23(24,25)26)9-10-18(17)28(3)22(21)13-27-20-16-7-5-4-6-14(16)8-11-19(20)30-22/h4-13H,1-3H3
InChIKeyZBBGPMFUWGKXTM-UHFFFAOYSA-N
XLogP5.96
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.41
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] (CID 22486103) is 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is CN1c2ccc(OC(F)(F)F)cc2C(C)(C)C12C=Nc1c(ccc3ccccc13)O2.
What is the InChIKey of 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
The InChIKey is ZBBGPMFUWGKXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O2/c1-21(2)17-12-15(29-23(24,25)26)9-10-18(17)28(3)22(21)13-27-20-16-7-5-4-6-14(16)8-11-19(20)30-22/h4-13H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]?
1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] has a molecular weight of 412.41 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-5'-(trifluoromethoxy)spiro[benzo[f][1,4]benzoxazine-3,2'-indole] is sourced from PubChem (CID 22486103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).