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

C22H18F3N3O — CID 19795009

IUPAC1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2
InChIInChI=1S/C22H18F3N3O/c1-20(2)14-8-4-5-9-17(14)28(3)21(20)12-27-18-15(22(23,24)25)11-16-13(19(18)29-21)7-6-10-26-16/h4-12H,1-3H3
InChIKeyOHAHDNYTVYUUJK-UHFFFAOYSA-N
MW397.40 g/mol
LogP5.47
Rot. Bonds

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

1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (PubChem CID 19795009) 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[2,3-h][1,4]benzoxazine].

Molecular Properties

Compound Name1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
PubChem CID19795009
Molecular FormulaC22H18F3N3O
Molecular Weight397.40 g/mol
Exact Mass397.14
IUPAC Name1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCN1c2ccccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2
InChIInChI=1S/C22H18F3N3O/c1-20(2)14-8-4-5-9-17(14)28(3)21(20)12-27-18-15(22(23,24)25)11-16-13(19(18)29-21)7-6-10-26-16/h4-12H,1-3H3
InChIKeyOHAHDNYTVYUUJK-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

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

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Related Compounds

2H-Pyrido[3,3-benzoxazine, 3,4-dihydro-3-(2-phenylethyl)-
CID 291307
13-(2-Fluorophenyl)-2-oxa-5,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16(21)-octaen-15-amine
CID 137654050
13-(4-Methylphenyl)-2-oxa-5,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16(21)-octaen-15-amine
CID 137657871
13-(3-Fluorophenyl)-2-oxa-5,22-diazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4(9),5,7,10,14,16(21)-octaen-15-amine
CID 137658160
5-[(4-Propan-2-ylphenyl)methoxy]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145973264
(2-((1-(2,4-Difluorobenzyl)-3-methyl-1H-indol-4-yl)oxy)pyridin-4-yl)methanamine trifluoroacetate
CID 122516293
(2-((1-(2,4-Difluorobenzyl)-2-methyl-1H-indol-4-yl)oxy)pyridin-4-yl)methanamine trifluoroacetate
CID 122516324
5-Phenylmethoxy-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145977148
3-[(4-Fluorophenyl)methyl]-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 326318
4,4-Dimethyl-1-[2-(1-methylindol-5-yl)oxyethyl]-2,3-dihydroquinoline
CID 137647952
5-(3-Trifluoromethylphenoxy) quinoline
CID 129715743
1,3,3-Trimethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 3735422

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The IUPAC name of 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (CID 19795009) is 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine].
What is the SMILES notation for 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The canonical SMILES for 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] is CN1c2ccccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2.
What is the InChIKey of 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The InChIKey is OHAHDNYTVYUUJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O/c1-20(2)14-8-4-5-9-17(14)28(3)21(20)12-27-18-15(22(23,24)25)11-16-13(19(18)29-21)7-6-10-26-16/h4-12H,1-3H3.
What are the key properties of 1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
1,3,3-trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-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[2,3-h][1,4]benzoxazine] is sourced from PubChem (CID 19795009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).