4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H21N5O4 — CID 66508600

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(CCn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCO6)nn43)c2=O)cc1
InChIInChI=1S/C25H21N5O4/c1-32-18-5-2-16(3-6-18)8-10-29-11-9-20-19(24(29)31)15-26-25-27-23(28-30(20)25)17-4-7-21-22(14-17)34-13-12-33-21/h2-7,9,11,14-15H,8,10,12-13H2,1H3
InChIKeyYQELVHNHUSQPGE-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.13
Rot. Bonds5

About 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66508600) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66508600
Molecular FormulaC25H21N5O4
Molecular Weight455.47 g/mol
Exact Mass455.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOc1ccc(CCn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCO6)nn43)c2=O)cc1
InChIInChI=1S/C25H21N5O4/c1-32-18-5-2-16(3-6-18)8-10-29-11-9-20-19(24(29)31)15-26-25-27-23(28-30(20)25)17-4-7-21-22(14-17)34-13-12-33-21/h2-7,9,11,14-15H,8,10,12-13H2,1H3
InChIKeyYQELVHNHUSQPGE-UHFFFAOYSA-N
XLogP3.13
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508980
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[(3,4-dimethoxyphenyl)methyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508694
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-11-(2,4-dimethoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502460
11-butyl-4-(4-methoxyphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653855
11-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502011
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylphenyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508570
4-(4-methoxyphenyl)-11-(oxolan-2-ylmethyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 16653858
11-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-pyridin-4-yl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66501909
11-cyclohexyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508886
11-(3,5-dichlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508858
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-(2-methylcyclohexyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66508948
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylsulfanyl)-11-(3-methoxypropyl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66502066

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66508600) is 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COc1ccc(CCn2ccc3c(cnc4nc(-c5ccc6c(c5)OCCO6)nn43)c2=O)cc1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is YQELVHNHUSQPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-32-18-5-2-16(3-6-18)8-10-29-11-9-20-19(24(29)31)15-26-25-27-23(28-30(20)25)17-4-7-21-22(14-17)34-13-12-33-21/h2-7,9,11,14-15H,8,10,12-13H2,1H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 455.47 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-[2-(4-methoxyphenyl)ethyl]-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66508600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).