1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone

C21H17F3N4O — CID 101017435

IUPAC1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC23C1=NN=CC2N(Cc1ccccc1)c1ccccc13)C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)19(29)27-11-10-20-15-8-4-5-9-16(15)28(13-14-6-2-1-3-7-14)17(20)12-25-26-18(20)27/h1-9,12,17H,10-11,13H2
InChIKeyLRFSDBYBNRQIJC-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.51
Rot. Bonds2

About 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone

1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone (PubChem CID 101017435) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone
PubChem CID101017435
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC23C1=NN=CC2N(Cc1ccccc1)c1ccccc13)C(F)(F)F
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)19(29)27-11-10-20-15-8-4-5-9-16(15)28(13-14-6-2-1-3-7-14)17(20)12-25-26-18(20)27/h1-9,12,17H,10-11,13H2
InChIKeyLRFSDBYBNRQIJC-UHFFFAOYSA-N
XLogP3.51
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(1'-benzylspiro[3,4-dihydroisoquinoline-1,4'-piperidine]-2-yl)-2,2,2-trifluoroethanone
CID 121359829
2,2,2-trifluoro-1-(2'-methylidenespiro[indole-3,3'-pyrrolidine]-1'-yl)ethanone
CID 14048773
(1R,9R,12S,13S)-8-benzyl-13-hydroxy-13-methyl-8-azatetracyclo[10.3.1.01,9.02,7]hexadeca-2,4,6-trien-16-one
CID 10665348
4-[(2,3,3-trimethyl-2H-indol-1-yl)methyl]benzoic acid
CID 141175126
(4,8b-dibenzyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl)-(4-fluorophenyl)methanone
CID 132508524
1-benzyl-1'-methylspiro[2,1-benzothiazole-3,4'-piperidine] 2,2-dioxide;2,2,2-trifluoroacetic acid
CID 155832947
[1-(2,2,2-trifluoroacetyl)spiro[2H-indole-3,1'-cyclopentane]-2-yl] 2,2,2-trifluoroacetate
CID 12765415
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
4-benzyl-8b-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,3a-tetrahydropyrrolo[2,3-b]indole
CID 162546062
1-benzyl-4-[(2,2,2-trifluoroacetyl)amino]piperidine-4-carboxylic acid;hydrochloride
CID 71758384
1-(3-benzyl-3,6-diazabicyclo[3.2.1]octan-6-yl)-2,2,2-trifluoroethanone
CID 86047951

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone (CID 101017435) is 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone is O=C(N1CCC23C1=NN=CC2N(Cc1ccccc1)c1ccccc13)C(F)(F)F.
What is the InChIKey of 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone?
The InChIKey is LRFSDBYBNRQIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)19(29)27-11-10-20-15-8-4-5-9-16(15)28(13-14-6-2-1-3-7-14)17(20)12-25-26-18(20)27/h1-9,12,17H,10-11,13H2.
What are the key properties of 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone?
1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone has a molecular weight of 398.39 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8,11,12,14-tetrazatetracyclo[7.7.0.01,13.02,7]hexadeca-2,4,6,10,12-pentaen-14-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 101017435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).