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

C19H17Cl2FN6O — CID 171069222

IUPAC4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine
SMILESFc1cccc(Cl)c1C1Nc2cnc(N3CCOCC3)cc2-n2ncc(Cl)c2N1
InChIInChI=1S/C19H17Cl2FN6O/c20-11-2-1-3-13(22)17(11)18-25-14-10-23-16(27-4-6-29-7-5-27)8-15(14)28-19(26-18)12(21)9-24-28/h1-3,8-10,18,25-26H,4-7H2
InChIKeyNBDSGRXMEXVANV-UHFFFAOYSA-N
MW435.29 g/mol
LogP4.09
Rot. Bonds2

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

4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine (PubChem CID 171069222) has the molecular formula C19H17Cl2FN6O and a molecular weight of 435.29 g/mol. Its IUPAC name is 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine.

Molecular Properties

Compound Name4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine
PubChem CID171069222
Molecular FormulaC19H17Cl2FN6O
Molecular Weight435.29 g/mol
Exact Mass434.08
IUPAC Name4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine
SMILESFc1cccc(Cl)c1C1Nc2cnc(N3CCOCC3)cc2-n2ncc(Cl)c2N1
InChIInChI=1S/C19H17Cl2FN6O/c20-11-2-1-3-13(22)17(11)18-25-14-10-23-16(27-4-6-29-7-5-27)8-15(14)28-19(26-18)12(21)9-24-28/h1-3,8-10,18,25-26H,4-7H2
InChIKeyNBDSGRXMEXVANV-UHFFFAOYSA-N
XLogP4.09
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine?
The IUPAC name of 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine (CID 171069222) is 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine.
What is the SMILES notation for 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine?
The canonical SMILES for 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine is Fc1cccc(Cl)c1C1Nc2cnc(N3CCOCC3)cc2-n2ncc(Cl)c2N1.
What is the InChIKey of 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine?
The InChIKey is NBDSGRXMEXVANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN6O/c20-11-2-1-3-13(22)17(11)18-25-14-10-23-16(27-4-6-29-7-5-27)8-15(14)28-19(26-18)12(21)9-24-28/h1-3,8-10,18,25-26H,4-7H2.
What are the key properties of 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine?
4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine has a molecular weight of 435.29 g/mol, XLogP of 4.09, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-8-(2-chloro-6-fluorophenyl)-2,3,7,9,12-pentazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-13-yl]morpholine is sourced from PubChem (CID 171069222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).