12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

C20H21FN6O — CID 58365144

IUPAC12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(F)cc3c2c1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C20H21FN6O/c21-13-9-15-18-17(25-20(15)24-11-13)12-23-16(10-22)19(18)27-3-1-14(2-4-27)26-5-7-28-8-6-26/h9,11-12,14H,1-8H2,(H,24,25)
InChIKeyUBDMWFOHGIIOSB-UHFFFAOYSA-N
MW380.43 g/mol
LogP2.42
Rot. Bonds2

About 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile

12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (PubChem CID 58365144) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.

Molecular Properties

Compound Name12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
PubChem CID58365144
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile
SMILESN#Cc1ncc2[nH]c3ncc(F)cc3c2c1N1CCC(N2CCOCC2)CC1
InChIInChI=1S/C20H21FN6O/c21-13-9-15-18-17(25-20(15)24-11-13)12-23-16(10-22)19(18)27-3-1-14(2-4-27)26-5-7-28-8-6-26/h9,11-12,14H,1-8H2,(H,24,25)
InChIKeyUBDMWFOHGIIOSB-UHFFFAOYSA-N
XLogP2.42
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The IUPAC name of 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile (CID 58365144) is 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile.
What is the SMILES notation for 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The canonical SMILES for 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is N#Cc1ncc2[nH]c3ncc(F)cc3c2c1N1CCC(N2CCOCC2)CC1.
What is the InChIKey of 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
The InChIKey is UBDMWFOHGIIOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-13-9-15-18-17(25-20(15)24-11-13)12-23-16(10-22)19(18)27-3-1-14(2-4-27)26-5-7-28-8-6-26/h9,11-12,14H,1-8H2,(H,24,25).
What are the key properties of 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile?
12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile has a molecular weight of 380.43 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-3-(4-morpholin-4-ylpiperidin-1-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene-4-carbonitrile is sourced from PubChem (CID 58365144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).