9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine

C26H16F3N3O — CID 154574380

IUPAC9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5cc(C(F)(F)F)ccc54)ccc3nc1O2
InChIInChI=1S/C26H16F3N3O/c1-15-2-7-24-22(10-15)30-14-18-11-17-13-20(4-5-21(17)31-25(18)33-24)32-9-8-16-12-19(26(27,28)29)3-6-23(16)32/h2-14H,1H3
InChIKeyBGLPMGAFHQTYIA-UHFFFAOYSA-N
MW443.43 g/mol
LogP7.36
Rot. Bonds1

About 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine

9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine (PubChem CID 154574380) has the molecular formula C26H16F3N3O and a molecular weight of 443.43 g/mol. Its IUPAC name is 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Name9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine
PubChem CID154574380
Molecular FormulaC26H16F3N3O
Molecular Weight443.43 g/mol
Exact Mass443.12
IUPAC Name9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine
SMILESCc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5cc(C(F)(F)F)ccc54)ccc3nc1O2
InChIInChI=1S/C26H16F3N3O/c1-15-2-7-24-22(10-15)30-14-18-11-17-13-20(4-5-21(17)31-25(18)33-24)32-9-8-16-12-19(26(27,28)29)3-6-23(16)32/h2-14H,1H3
InChIKeyBGLPMGAFHQTYIA-UHFFFAOYSA-N
XLogP7.36
TPSA39.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.43
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Quinolin-5-yl)naphtho[2,3-b]pyrrolo[1,2-d][1,4]oxazepin-4-yl acetate
CID 135121370
3-Benzyl-4-{3-[(1-methyl-1H-indol-7-yl)methoxy]-phenyl}-8-(trifluoromethyl)cinnoline
CID 11856960
2-methoxy-5-[(Z)-2-(1-methylindol-5-yl)ethenyl]aniline
CID 25050478
8-(3-Methoxyphenyl)-6-((4-(trifluoromethyl)phenoxy)methyl)quinoline
CID 49866271
[8-(2-ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] N,N-dimethylcarbamate
CID 155511718
2-Methoxy-4-[1-(1-methylindol-5-yl)ethenyl]quinoline
CID 155523080
(8-quinolin-8-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) N,N-dimethylcarbamate
CID 155523420
[8-(2-methylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] N,N-diethylcarbamate
CID 155527033
(8-Quinolin-8-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
CID 155551157
[8-(2-Ethylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
CID 155553083
(8-Isoquinolin-5-yl-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl) acetate
CID 155553223
[8-(2-Methylquinolin-4-yl)-9-oxa-2-azatetracyclo[8.8.0.02,6.012,17]octadeca-1(18),3,5,7,10,12,14,16-octaen-7-yl] acetate
CID 155562680

Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine?
The IUPAC name of 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine (CID 154574380) is 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine?
The canonical SMILES for 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine is Cc1ccc2c(c1)N=Cc1cc3cc(-n4ccc5cc(C(F)(F)F)ccc54)ccc3nc1O2.
What is the InChIKey of 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine?
The InChIKey is BGLPMGAFHQTYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F3N3O/c1-15-2-7-24-22(10-15)30-14-18-11-17-13-20(4-5-21(17)31-25(18)33-24)32-9-8-16-12-19(26(27,28)29)3-6-23(16)32/h2-14H,1H3.
What are the key properties of 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine?
9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine has a molecular weight of 443.43 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[5-(trifluoromethyl)indol-1-yl]quinolino[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 154574380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).