13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

C17H15FN4O — CID 58365199

IUPAC13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12
InChIInChI=1S/C17H15FN4O/c18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17/h5-7,9,12,14H,1-4H2,(H,20,22)/t12-,14-/m0/s1
InChIKeyHTDNXQOKIQXASR-JSGCOSHPSA-N
MW310.33 g/mol
LogP3.64
Rot. Bonds2

About 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile

13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (PubChem CID 58365199) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.

Molecular Properties

Compound Name13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
PubChem CID58365199
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
SMILESN#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12
InChIInChI=1S/C17H15FN4O/c18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17/h5-7,9,12,14H,1-4H2,(H,20,22)/t12-,14-/m0/s1
InChIKeyHTDNXQOKIQXASR-JSGCOSHPSA-N
XLogP3.64
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile with MolForge

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Related Compounds

13-(azetidin-3-yloxy)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 44546361
13-[[(2R)-morpholin-2-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250247
13-[[(3S)-1-ethylpiperidin-3-yl]amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53251988
13-[(3R)-3-hydroxypyrrolidin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250872
13-[[1-(2-hydroxyethyl)-4-methylpiperidin-4-yl]methoxy]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250554
13-[4-[2-[(2S)-pyrrolidin-2-yl]acetyl]piperazin-1-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250548
4-cyclopentyloxypyridine-2-carbonitrile
CID 62936068
13-[(2R)-2-(methylaminomethyl)morpholin-4-yl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 58365065
4-cyclobutyloxypyridine-2-carbonitrile
CID 62937286
12-(4-fluoro-2-methoxyphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546294
12-chloro-13-(3-hydroxyazetidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 53250552
12-chloro-13-[[(3S)-pyrrolidin-3-yl]-(2,2,2-trifluoroethyl)amino]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile
CID 67248695

Frequently Asked Questions

What is the IUPAC name of 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The IUPAC name of 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile (CID 58365199) is 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile.
What is the SMILES notation for 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The canonical SMILES for 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is N#Cc1cc2c(cn1)[nH]c1nccc(O[C@H]3CCCC[C@@H]3F)c12.
What is the InChIKey of 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
The InChIKey is HTDNXQOKIQXASR-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H15FN4O/c18-12-3-1-2-4-14(12)23-15-5-6-20-17-16(15)11-7-10(8-19)21-9-13(11)22-17/h5-7,9,12,14H,1-4H2,(H,20,22)/t12-,14-/m0/s1.
What are the key properties of 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile?
13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(1S,2S)-2-fluorocyclohexyl]oxy-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene-4-carbonitrile is sourced from PubChem (CID 58365199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).