4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine

C19H15BrF2N6O — CID 171069261

IUPAC4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(Br)cnn2-c2cc(N3CCOCC3)ncc2N1
InChIInChI=1S/C19H15BrF2N6O/c20-11-9-24-28-15-8-16(27-4-6-29-7-5-27)23-10-14(15)25-18(26-19(11)28)17-12(21)2-1-3-13(17)22/h1-3,8-10H,4-7H2,(H,25,26)
InChIKeyLCLJXKSBWMDGQI-UHFFFAOYSA-N
MW461.27 g/mol
LogP3.65
Rot. Bonds2

About 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine

4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine (PubChem CID 171069261) has the molecular formula C19H15BrF2N6O and a molecular weight of 461.27 g/mol. Its IUPAC name is 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine
PubChem CID171069261
Molecular FormulaC19H15BrF2N6O
Molecular Weight461.27 g/mol
Exact Mass460.05
IUPAC Name4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine
SMILESFc1cccc(F)c1C1=Nc2c(Br)cnn2-c2cc(N3CCOCC3)ncc2N1
InChIInChI=1S/C19H15BrF2N6O/c20-11-9-24-28-15-8-16(27-4-6-29-7-5-27)23-10-14(15)25-18(26-19(11)28)17-12(21)2-1-3-13(17)22/h1-3,8-10H,4-7H2,(H,25,26)
InChIKeyLCLJXKSBWMDGQI-UHFFFAOYSA-N
XLogP3.65
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.27
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine with MolForge

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Related Compounds

4-[3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepin-9-yl]morpholine
CID 171069270
3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
CID 171069202
4-[5-(2,6-difluorophenyl)-7-fluoro-1,4-dihydropyrazolo[4,5-d][1,3]benzodiazepin-9-yl]morpholine
CID 171630090
8-[8-(2,6-difluorophenyl)-5-methyl-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2,5,7,10,12-hexaen-13-yl]-2-oxa-5,8-diazaspiro[3.5]nonane
CID 171630425
2,2,3,3,5,5,6,6-octadeuterio-4-[8-(2,6-difluorophenyl)-3,4,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,8,10,12-hexaen-13-yl]morpholine
CID 171630370
4-fluoro-1-(2-morpholin-4-yl-5-nitro-4-pyridinyl)pyrazol-5-amine
CID 171069173
(5-bromo-2-morpholin-4-yl-4-pyridinyl)methanol
CID 19437119
4-(1-methylpyrido[3,4-d]pyridazin-7-yl)morpholine
CID 175916253
2-fluoro-6-[4-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]benzonitrile
CID 166601379
4-[3-fluoro-2-(2H-tetrazol-5-yl)phenyl]morpholine
CID 124518132
1-(5-bromo-4-methyl-2-pyridinyl)-4-(4-fluorophenyl)piperazine
CID 115773799
5-bromo-N-(3-chloro-4-fluorophenyl)-4-morpholin-4-ylpyridin-2-amine
CID 59353190

Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine?
The IUPAC name of 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine (CID 171069261) is 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine?
The canonical SMILES for 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine is Fc1cccc(F)c1C1=Nc2c(Br)cnn2-c2cc(N3CCOCC3)ncc2N1.
What is the InChIKey of 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine?
The InChIKey is LCLJXKSBWMDGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF2N6O/c20-11-9-24-28-15-8-16(27-4-6-29-7-5-27)23-10-14(15)25-18(26-19(11)28)17-12(21)2-1-3-13(17)22/h1-3,8-10H,4-7H2,(H,25,26).
What are the key properties of 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine?
4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine has a molecular weight of 461.27 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-8-(2,6-difluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,7,10,12-hexaen-13-yl]morpholine is sourced from PubChem (CID 171069261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).