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

C23H17F3N4O — CID 19794983

IUPAC2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile
SMILESCC1(C)c2cc(C(F)(F)F)ccc2N(CC#N)C12C=Nc1ccc3ncccc3c1O2
InChIInChI=1S/C23H17F3N4O/c1-21(2)16-12-14(23(24,25)26)5-8-19(16)30(11-9-27)22(21)13-29-18-7-6-17-15(20(18)31-22)4-3-10-28-17/h3-8,10,12-13H,11H2,1-2H3
InChIKeyBXVPNLCBXDRRGU-UHFFFAOYSA-N
MW422.41 g/mol
LogP5.37
Rot. Bonds1

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

2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile (PubChem CID 19794983) has the molecular formula C23H17F3N4O and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile
PubChem CID19794983
Molecular FormulaC23H17F3N4O
Molecular Weight422.41 g/mol
Exact Mass422.14
IUPAC Name2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile
SMILESCC1(C)c2cc(C(F)(F)F)ccc2N(CC#N)C12C=Nc1ccc3ncccc3c1O2
InChIInChI=1S/C23H17F3N4O/c1-21(2)16-12-14(23(24,25)26)5-8-19(16)30(11-9-27)22(21)13-29-18-7-6-17-15(20(18)31-22)4-3-10-28-17/h3-8,10,12-13H,11H2,1-2H3
InChIKeyBXVPNLCBXDRRGU-UHFFFAOYSA-N
XLogP5.37
TPSA61.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-(5-fluoro-1H-indol-3-yl)butyl)-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
CID 11293369
N-(3-(5-fluoro-1H-indol-3-yl)propyl)-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
CID 11373435
7-Ethyl-3-(pyridin-2-ylmethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]carbazole
CID 46702107
7-Methyl-3-(pyridin-2-ylmethyl)-2,4-dihydro-[1,3]oxazino[5,6-c]carbazole
CID 46704406
1,3,3,4,5-Pentamethylspiro[indole-2,3'-pyrido[3,2-f][1,4]benzoxazine]
CID 6618695
2-(6-Fluoro-1h-indol-1-yl)-9-methylbenzo[2,3][1,4]oxazepino[7,6-b]quinoline
CID 154574336
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-[4-[4-(5-Fluoro-2,3-dihydro-1-benzofuran-7-yl)piperazin-1-yl]cyclohexyl]-1-methylindole-5-carbonitrile
CID 10276230
(3S)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
CID 11154291
(3R)-N-[3-(5-fluoro-1H-indol-3-yl)propyl]-N-propyl-3,4-dihydro-2H-pyrano[2,3-f]quinolin-3-amine
CID 11212232

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile?
The IUPAC name of 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile (CID 19794983) is 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile.
What is the SMILES notation for 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile?
The canonical SMILES for 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile is CC1(C)c2cc(C(F)(F)F)ccc2N(CC#N)C12C=Nc1ccc3ncccc3c1O2.
What is the InChIKey of 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile?
The InChIKey is BXVPNLCBXDRRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O/c1-21(2)16-12-14(23(24,25)26)5-8-19(16)30(11-9-27)22(21)13-29-18-7-6-17-15(20(18)31-22)4-3-10-28-17/h3-8,10,12-13H,11H2,1-2H3.
What are the key properties of 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile?
2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile has a molecular weight of 422.41 g/mol, XLogP of 5.37, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-dimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]-1-yl]acetonitrile is sourced from PubChem (CID 19794983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).