1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]

C22H18F3N3O — CID 19795006

IUPAC1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Nc1ccc3cnccc3c1O2
InChIInChI=1S/C22H18F3N3O/c1-20(2)16-10-14(22(23,24)25)5-7-18(16)28(3)21(20)12-27-17-6-4-13-11-26-9-8-15(13)19(17)29-21/h4-12H,1-3H3
InChIKeyZEESKPVQZJIHDI-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.47
Rot. Bonds

About 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]

1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine] (PubChem CID 19795006) has the molecular formula C22H18F3N3O and a molecular weight of 397.40 g/mol. Its IUPAC name is 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine].

Molecular Properties

Compound Name1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]
PubChem CID19795006
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]
SMILESCN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Nc1ccc3cnccc3c1O2
InChIInChI=1S/C22H18F3N3O/c1-20(2)16-10-14(22(23,24)25)5-7-18(16)28(3)21(20)12-27-17-6-4-13-11-26-9-8-15(13)19(17)29-21/h4-12H,1-3H3
InChIKeyZEESKPVQZJIHDI-UHFFFAOYSA-N
XLogP5.47
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,3,3-Trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 3735422
1,3,3,4,5-Pentamethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 6618695
2-(6-Fluoro-5-methyl-1h-indol-1-yl)-9-methylbenzo[2,3][1,4]oxazepino[7,6-b]quinoline
CID 154574354
9-Methyl-2-(5-(trifluoromethyl)-1h-indol-1-yl)benzo[2,3][1,4]oxazepino[7,6-b]quinoline
CID 154574380
1,3,3,5,6-Pentamethylspiro(indoline-2,3'-3h-pyrido[3,2-f][1,4]benzoxazine)
CID 15918294
3-Ethyl-1-(2-methylphenyl)-6-(trifluoromethoxy)pyrrolo[3,2-c]quinoline
CID 9907391
1-(2-Methylphenyl)-3-propan-2-yl-6-(trifluoromethoxy)pyrrolo[3,2-c]quinoline
CID 9952013
6-{[3,5-bis(Trifluoromethyl)benzyl]oxy}-5-(2-methylphenyl)quinoline
CID 11858198
5-Fluoro-1,3,3,6'-tetramethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19083939
5-Fluoro-1,3,3-trimethylspiro[indole-2,2'-pyrano[3,2-h]quinoline]
CID 19084284
5-Fluoro-1,3,3-trimethylspiro[indole-2,2'-pyrido[4,3-h][1,4]benzoxazine]
CID 19794982
2-[3,3-Dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile
CID 19794983

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]?
The IUPAC name of 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine] (CID 19795006) is 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine].
What is the SMILES notation for 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]?
The canonical SMILES for 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine] is CN1c2ccc(C(F)(F)F)cc2C(C)(C)C12C=Nc1ccc3cnccc3c1O2.
What is the InChIKey of 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]?
The InChIKey is ZEESKPVQZJIHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-20(2)16-10-14(22(23,24)25)5-7-18(16)28(3)21(20)12-27-17-6-4-13-11-26-9-8-15(13)19(17)29-21/h4-12H,1-3H3.
What are the key properties of 1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]?
1,3,3-trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine] has a molecular weight of 397.40 g/mol, XLogP of 5.47, 0 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-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine] is sourced from PubChem (CID 19795006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).