16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one

C21H28F3N3O2 — CID 167173380

IUPAC16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)CC(C)CCCC2C1
InChIInChI=1S/C21H28F3N3O2/c1-3-5-19(29)26-8-9-27-16(13-26)7-4-6-14(2)10-18(28)17-11-15(21(22,23)24)12-25-20(17)27/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeySFOMLLDGSJWJSZ-UHFFFAOYSA-N
MW411.47 g/mol
LogP4.31
Rot. Bonds2

About 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one

16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one (PubChem CID 167173380) has the molecular formula C21H28F3N3O2 and a molecular weight of 411.47 g/mol. Its IUPAC name is 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one.

Molecular Properties

Compound Name16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
PubChem CID167173380
Molecular FormulaC21H28F3N3O2
Molecular Weight411.47 g/mol
Exact Mass411.21
IUPAC Name16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one
SMILESCCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)CC(C)CCCC2C1
InChIInChI=1S/C21H28F3N3O2/c1-3-5-19(29)26-8-9-27-16(13-26)7-4-6-14(2)10-18(28)17-11-15(21(22,23)24)12-25-20(17)27/h11-12,14,16H,3-10,13H2,1-2H3
InChIKeySFOMLLDGSJWJSZ-UHFFFAOYSA-N
XLogP4.31
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one with MolForge

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Related Compounds

(6aR)-8-butanoyl-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167173521
1-[5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173429
1-[(11S)-8,8-dioxo-5-(trifluoromethyl)-8λ6-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]butan-1-one
CID 167173912
(11R)-13-butanoyl-8-methyl-5-(trifluoromethyl)-1,3,8,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-9-one
CID 167173525
tert-butyl (11S)-9-methyl-8-oxo-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-13-carboxylate
CID 171587851
8-[3-[[(2R)-azetidin-2-yl]methoxy]-2-hydroxypropanoyl]-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-5-one
CID 167172963
1-(5-methyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl)butan-1-one
CID 167173442
1-[(11R)-5-(trifluoromethyl)-8-thia-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]prop-2-en-1-one
CID 167172787
(11R)-13-butanoyl-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-triene-5-carbonitrile
CID 167173440
(11R)-9,13-dimethyl-5-(trifluoromethyl)-1,3,9,13-tetrazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-8-one
CID 167173502
3-[(2S)-2-aminopropoxy]-1-[5,5-difluoro-3-(trifluoromethyl)-6a,7,9,10-tetrahydro-6H-pyrazino[1,2-a][1,8]naphthyridin-8-yl]propan-1-one
CID 167173497
tert-butyl N-[(2S)-1-[3-oxo-3-[5-(trifluoromethyl)-8-oxa-1,3,13-triazatricyclo[9.4.0.02,7]pentadeca-2(7),3,5-trien-13-yl]propoxy]but-3-en-2-yl]carbamate
CID 167192601

Frequently Asked Questions

What is the IUPAC name of 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one?
The IUPAC name of 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one (CID 167173380) is 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one.
What is the SMILES notation for 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one?
The canonical SMILES for 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one is CCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3C(=O)CC(C)CCCC2C1.
What is the InChIKey of 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one?
The InChIKey is SFOMLLDGSJWJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O2/c1-3-5-19(29)26-8-9-27-16(13-26)7-4-6-14(2)10-18(28)17-11-15(21(22,23)24)12-25-20(17)27/h11-12,14,16H,3-10,13H2,1-2H3.
What are the key properties of 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one?
16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one has a molecular weight of 411.47 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 16-butanoyl-10-methyl-5-(trifluoromethyl)-1,3,16-triazatricyclo[12.4.0.02,7]octadeca-2(7),3,5-trien-8-one is sourced from PubChem (CID 167173380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).