4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride

C20H19ClN4O3 — CID 45263530

IUPAC4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
SMILESCOc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.Cl
InChIInChI=1S/C20H18N4O3.ClH/c1-25-14-5-2-4-13(12-14)18-22-16-15-6-3-7-21-20(15)27-17(16)19(23-18)24-8-10-26-11-9-24;/h2-7,12H,8-11H2,1H3;1H
InChIKeyADNFEQUPFSSMHG-UHFFFAOYSA-N
MW398.85 g/mol
LogP3.70
Rot. Bonds3

About 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride

4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride (PubChem CID 45263530) has the molecular formula C20H19ClN4O3 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
PubChem CID45263530
Molecular FormulaC20H19ClN4O3
Molecular Weight398.85 g/mol
Exact Mass398.11
IUPAC Name4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
SMILESCOc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.Cl
InChIInChI=1S/C20H18N4O3.ClH/c1-25-14-5-2-4-13(12-14)18-22-16-15-6-3-7-21-20(15)27-17(16)19(23-18)24-8-10-26-11-9-24;/h2-7,12H,8-11H2,1H3;1H
InChIKeyADNFEQUPFSSMHG-UHFFFAOYSA-N
XLogP3.70
TPSA73.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The IUPAC name of 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride (CID 45263530) is 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride.
What is the SMILES notation for 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The canonical SMILES for 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride is COc1cccc(-c2nc(N3CCOCC3)c3oc4ncccc4c3n2)c1.Cl.
What is the InChIKey of 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
The InChIKey is ADNFEQUPFSSMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3.ClH/c1-25-14-5-2-4-13(12-14)18-22-16-15-6-3-7-21-20(15)27-17(16)19(23-18)24-8-10-26-11-9-24;/h2-7,12H,8-11H2,1H3;1H.
What are the key properties of 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride?
4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride has a molecular weight of 398.85 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride is sourced from PubChem (CID 45263530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).