1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]

C26H25F3N4O — CID 19794991

IUPAC1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCN1c2cc(N3CCCC3)ccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2
InChIInChI=1S/C26H25F3N4O/c1-24(2)18-9-8-16(33-11-4-5-12-33)13-21(18)32(3)25(24)15-31-22-19(26(27,28)29)14-20-17(23(22)34-25)7-6-10-30-20/h6-10,13-15H,4-5,11-12H2,1-3H3
InChIKeyVHRPVLSEESHERS-UHFFFAOYSA-N
MW466.51 g/mol
LogP6.07
Rot. Bonds1

About 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]

1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (PubChem CID 19794991) has the molecular formula C26H25F3N4O and a molecular weight of 466.51 g/mol. Its IUPAC name is 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine].

Molecular Properties

Compound Name1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
PubChem CID19794991
Molecular FormulaC26H25F3N4O
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC Name1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
SMILESCN1c2cc(N3CCCC3)ccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2
InChIInChI=1S/C26H25F3N4O/c1-24(2)18-9-8-16(33-11-4-5-12-33)13-21(18)32(3)25(24)15-31-22-19(26(27,28)29)14-20-17(23(22)34-25)7-6-10-30-20/h6-10,13-15H,4-5,11-12H2,1-3H3
InChIKeyVHRPVLSEESHERS-UHFFFAOYSA-N
XLogP6.07
TPSA40.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.51
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
1,3,3,5,6-Pentamethylspiro(indoline-2,3'-3h-pyrido[3,2-f][1,4]benzoxazine)
CID 15918294
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
5-Fluoro-1,3,3-trimethylspiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]
CID 19794984
1,3,3-Triethyl-5-fluorospiro[indole-2,2'-pyrido[4,3-h][1,4]benzoxazine]
CID 19794997
5-Fluoro-1,3,3-tripropylspiro[indole-2,2'-pyrido[3,2-h][1,4]benzoxazine]
CID 19795001
1,3,3-Trimethyl-5-(trifluoromethyl)spiro[indole-2,2'-pyrido[3,4-h][1,4]benzoxazine]
CID 19795006
1,3,3-Trimethyl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]
CID 19795009

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The IUPAC name of 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] (CID 19794991) is 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine].
What is the SMILES notation for 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The canonical SMILES for 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] is CN1c2cc(N3CCCC3)ccc2C(C)(C)C12C=Nc1c(C(F)(F)F)cc3ncccc3c1O2.
What is the InChIKey of 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
The InChIKey is VHRPVLSEESHERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O/c1-24(2)18-9-8-16(33-11-4-5-12-33)13-21(18)32(3)25(24)15-31-22-19(26(27,28)29)14-20-17(23(22)34-25)7-6-10-30-20/h6-10,13-15H,4-5,11-12H2,1-3H3.
What are the key properties of 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine]?
1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] has a molecular weight of 466.51 g/mol, XLogP of 6.07, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-6-pyrrolidin-1-yl-5'-(trifluoromethyl)spiro[indole-2,2'-pyrido[2,3-h][1,4]benzoxazine] is sourced from PubChem (CID 19794991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).