1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone

C28H27F3N2O2 — CID 58596649

IUPAC1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone
SMILESCCN1c2cc(C)c(C)cc2C(C)(C)C12C=Nc1c(ccc3cc(C(F)(F)F)c(C(C)=O)cc13)O2
InChIInChI=1S/C28H27F3N2O2/c1-7-33-23-11-16(3)15(2)10-22(23)26(5,6)27(33)14-32-25-20-13-19(17(4)34)21(28(29,30)31)12-18(20)8-9-24(25)35-27/h8-14H,7H2,1-6H3
InChIKeyQXCXCUZXGNFJHN-UHFFFAOYSA-N
MW480.53 g/mol
LogP7.29
Rot. Bonds2

About 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone

1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone (PubChem CID 58596649) has the molecular formula C28H27F3N2O2 and a molecular weight of 480.53 g/mol. Its IUPAC name is 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone.

Molecular Properties

Compound Name1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone
PubChem CID58596649
Molecular FormulaC28H27F3N2O2
Molecular Weight480.53 g/mol
Exact Mass480.20
IUPAC Name1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone
SMILESCCN1c2cc(C)c(C)cc2C(C)(C)C12C=Nc1c(ccc3cc(C(F)(F)F)c(C(C)=O)cc13)O2
InChIInChI=1S/C28H27F3N2O2/c1-7-33-23-11-16(3)15(2)10-22(23)26(5,6)27(33)14-32-25-20-13-19(17(4)34)21(28(29,30)31)12-18(20)8-9-24(25)35-27/h8-14H,7H2,1-6H3
InChIKeyQXCXCUZXGNFJHN-UHFFFAOYSA-N
XLogP7.29
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.53
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone?
The IUPAC name of 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone (CID 58596649) is 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone.
What is the SMILES notation for 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone?
The canonical SMILES for 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone is CCN1c2cc(C)c(C)cc2C(C)(C)C12C=Nc1c(ccc3cc(C(F)(F)F)c(C(C)=O)cc13)O2.
What is the InChIKey of 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone?
The InChIKey is QXCXCUZXGNFJHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N2O2/c1-7-33-23-11-16(3)15(2)10-22(23)26(5,6)27(33)14-32-25-20-13-19(17(4)34)21(28(29,30)31)12-18(20)8-9-24(25)35-27/h8-14H,7H2,1-6H3.
What are the key properties of 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone?
1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone has a molecular weight of 480.53 g/mol, XLogP of 7.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1'-ethyl-3',3',5',6'-tetramethyl-8-(trifluoromethyl)spiro[benzo[f][1,4]benzoxazine-3,2'-indole]-9-yl]ethanone is sourced from PubChem (CID 58596649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).