3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide

C20H24F2N6O — CID 144531667

IUPAC3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
SMILESC=CCC(F)(F)CC(=O)NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C20H24F2N6O/c1-2-8-20(21,22)10-16(29)24-11-13-3-5-14(6-4-13)17-18-15-7-9-23-19(15)25-12-28(18)27-26-17/h2,7,9,12-14,23H,1,3-6,8,10-11H2,(H,24,29)
InChIKeyLGPXVVIQMPACTF-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.60
Rot. Bonds7

About 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide

3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide (PubChem CID 144531667) has the molecular formula C20H24F2N6O and a molecular weight of 402.45 g/mol. Its IUPAC name is 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide.

Molecular Properties

Compound Name3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
PubChem CID144531667
Molecular FormulaC20H24F2N6O
Molecular Weight402.45 g/mol
Exact Mass402.20
IUPAC Name3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide
SMILESC=CCC(F)(F)CC(=O)NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1
InChIInChI=1S/C20H24F2N6O/c1-2-8-20(21,22)10-16(29)24-11-13-3-5-14(6-4-13)17-18-15-7-9-23-19(15)25-12-28(18)27-26-17/h2,7,9,12-14,23H,1,3-6,8,10-11H2,(H,24,29)
InChIKeyLGPXVVIQMPACTF-UHFFFAOYSA-N
XLogP3.60
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide with MolForge

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Related Compounds

[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methanethiol
CID 136980241
S-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl] ethanethioate
CID 136980239
1-N'-methyl-2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethane-1,1-diamine
CID 137069115
tert-butyl 4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidine-1-carboxylate
CID 136980222
(1S)-2-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]-1-phenylethanol
CID 136980322
tert-butyl 3-(cyanomethyl)-3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methylamino]azetidine-1-carboxylate
CID 136980377
1,1,1-trifluoro-2-(6-methoxy-3-pyridinyl)-4-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]butan-2-ol
CID 148560073
N-ethyl-N-methyl-1-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]azetidin-3-amine
CID 136980374
3-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980235
3-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980229
3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980302
3-[1-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 136980268

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide?
The IUPAC name of 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide (CID 144531667) is 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide.
What is the SMILES notation for 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide?
The canonical SMILES for 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide is C=CCC(F)(F)CC(=O)NCC1CCC(c2nnn3cnc4[nH]ccc4c23)CC1.
What is the InChIKey of 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide?
The InChIKey is LGPXVVIQMPACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N6O/c1-2-8-20(21,22)10-16(29)24-11-13-3-5-14(6-4-13)17-18-15-7-9-23-19(15)25-12-28(18)27-26-17/h2,7,9,12-14,23H,1,3-6,8,10-11H2,(H,24,29).
What are the key properties of 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide?
3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide has a molecular weight of 402.45 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]methyl]hex-5-enamide is sourced from PubChem (CID 144531667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).