7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one

C21H23N3O3 — CID 169315925

IUPAC7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one
SMILESCC1=CC2=C(C1)N=C1N(c3ccc(N4CCOCC4)cc3)CCC1(O)C2=O
InChIInChI=1S/C21H23N3O3/c1-14-12-17-18(13-14)22-20-21(26,19(17)25)6-7-24(20)16-4-2-15(3-5-16)23-8-10-27-11-9-23/h2-5,12,26H,6-11,13H2,1H3
InChIKeyXLLOHMSRBYYZQZ-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.05
Rot. Bonds2

About 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one

7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one (PubChem CID 169315925) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one.

Molecular Properties

Compound Name7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one
PubChem CID169315925
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one
SMILESCC1=CC2=C(C1)N=C1N(c3ccc(N4CCOCC4)cc3)CCC1(O)C2=O
InChIInChI=1S/C21H23N3O3/c1-14-12-17-18(13-14)22-20-21(26,19(17)25)6-7-24(20)16-4-2-15(3-5-16)23-8-10-27-11-9-23/h2-5,12,26H,6-11,13H2,1H3
InChIKeyXLLOHMSRBYYZQZ-UHFFFAOYSA-N
XLogP2.05
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one?
The IUPAC name of 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one (CID 169315925) is 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one.
What is the SMILES notation for 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one?
The canonical SMILES for 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one is CC1=CC2=C(C1)N=C1N(c3ccc(N4CCOCC4)cc3)CCC1(O)C2=O.
What is the InChIKey of 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one?
The InChIKey is XLLOHMSRBYYZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-14-12-17-18(13-14)22-20-21(26,19(17)25)6-7-24(20)16-4-2-15(3-5-16)23-8-10-27-11-9-23/h2-5,12,26H,6-11,13H2,1H3.
What are the key properties of 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one?
7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one has a molecular weight of 365.43 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-11-methyl-4-(4-morpholin-4-ylphenyl)-2,4-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,10-trien-8-one is sourced from PubChem (CID 169315925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).