3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile

C20H18FN7 — CID 136980482

IUPAC3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(F)c1
InChIInChI=1S/C20H18FN7/c21-16-9-12(10-22)1-6-17(16)25-14-4-2-13(3-5-14)18-19-15-7-8-23-20(15)24-11-28(19)27-26-18/h1,6-9,11,13-14,23,25H,2-5H2
InChIKeyGTUQBUKJNCVDRI-UHFFFAOYSA-N
MW375.41 g/mol
LogP3.75
Rot. Bonds3

About 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile

3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile (PubChem CID 136980482) has the molecular formula C20H18FN7 and a molecular weight of 375.41 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
PubChem CID136980482
Molecular FormulaC20H18FN7
Molecular Weight375.41 g/mol
Exact Mass375.16
IUPAC Name3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(F)c1
InChIInChI=1S/C20H18FN7/c21-16-9-12(10-22)1-6-17(16)25-14-4-2-13(3-5-14)18-19-15-7-8-23-20(15)24-11-28(19)27-26-18/h1,6-9,11,13-14,23,25H,2-5H2
InChIKeyGTUQBUKJNCVDRI-UHFFFAOYSA-N
XLogP3.75
TPSA94.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.41
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile with MolForge

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Related Compounds

3-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]methyl]benzonitrile
CID 136980226
[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
N-[2-(4-chlorophenyl)ethyl]-4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexan-1-amine
CID 136980505
(3S)-1-[1-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]ethenyl]pyrrolidine-3-carbonitrile
CID 137158040
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
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
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]-4-phenylpiperidine-4-carbonitrile
CID 136980335
N-(cyanomethyl)-3,3,3-trifluoro-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]propanamide
CID 136980372
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
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
2-[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)piperidin-1-yl]-1,3,4-thiadiazole
CID 141355609
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile (CID 136980482) is 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile is N#Cc1ccc(NC2CCC(c3nnn4cnc5[nH]ccc5c34)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile?
The InChIKey is GTUQBUKJNCVDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7/c21-16-9-12(10-22)1-6-17(16)25-14-4-2-13(3-5-14)18-19-15-7-8-23-20(15)24-11-28(19)27-26-18/h1,6-9,11,13-14,23,25H,2-5H2.
What are the key properties of 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile?
3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile has a molecular weight of 375.41 g/mol, XLogP of 3.75, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(4,5,6,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaen-3-yl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 136980482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).