14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C11H13F3N6O2 — CID 166708362

IUPAC14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESNC(=O)N1CCc2nn3c(c2C1)C(=O)NNC(C(F)(F)F)C3
InChIInChI=1S/C11H13F3N6O2/c12-11(13,14)7-4-20-8(9(21)17-16-7)5-3-19(10(15)22)2-1-6(5)18-20/h7,16H,1-4H2,(H2,15,22)(H,17,21)
InChIKeyIXALHMBFAPWMCU-UHFFFAOYSA-N
MW318.26 g/mol
LogP-0.50
Rot. Bonds

About 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 166708362) has the molecular formula C11H13F3N6O2 and a molecular weight of 318.26 g/mol. Its IUPAC name is 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

Compound Name14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
PubChem CID166708362
Molecular FormulaC11H13F3N6O2
Molecular Weight318.26 g/mol
Exact Mass318.11
IUPAC Name14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
SMILESNC(=O)N1CCc2nn3c(c2C1)C(=O)NNC(C(F)(F)F)C3
InChIInChI=1S/C11H13F3N6O2/c12-11(13,14)7-4-20-8(9(21)17-16-7)5-3-19(10(15)22)2-1-6(5)18-20/h7,16H,1-4H2,(H2,15,22)(H,17,21)
InChIKeyIXALHMBFAPWMCU-UHFFFAOYSA-N
XLogP-0.50
TPSA105.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 5-0.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 175203876
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221129
N-(5-bromo-2,4-difluorophenyl)-11-fluoro-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide;methane
CID 159198386
N-(3-chloro-4-fluorophenyl)-11-(hydroxymethyl)-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145435069
tert-butyl 8-carbamoyl-4-oxa-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2,5,11-tetraene-15-carboxylate
CID 155350427
5-carbamoyl-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridine-3-carboxylic acid
CID 84678174
13-methyl-11,14-dioxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 146625439
tert-butyl 11-[methoxy(methyl)carbamoyl]-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylate;ethane
CID 155731726
N-(5-chloro-2-fluorophenyl)-11-(hydroxymethyl)-13-methyl-14-oxo-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434634
3-oxo-4-propan-2-yl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene-12-carboxylic acid
CID 155342833
11-(dimethylaminomethylidenecarbamoyl)-13-methyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxylic acid
CID 155342960
11-(hydroxymethyl)-13-methyl-14-oxo-N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-12-oxa-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
CID 145434712

Frequently Asked Questions

What is the IUPAC name of 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The IUPAC name of 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 166708362) is 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.
What is the SMILES notation for 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The canonical SMILES for 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is NC(=O)N1CCc2nn3c(c2C1)C(=O)NNC(C(F)(F)F)C3.
What is the InChIKey of 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
The InChIKey is IXALHMBFAPWMCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N6O2/c12-11(13,14)7-4-20-8(9(21)17-16-7)5-3-19(10(15)22)2-1-6(5)18-20/h7,16H,1-4H2,(H2,15,22)(H,17,21).
What are the key properties of 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?
14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 318.26 g/mol, XLogP of -0.50, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-oxo-11-(trifluoromethyl)-4,8,9,12,13-pentazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 166708362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).