11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

C24H21N7O3 — CID 123889651

IUPAC11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H21N7O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13,25H2,1H3,(H,27,29)
InChIKeyORKULRINFUQVDW-UHFFFAOYSA-N
MW455.48 g/mol
LogP2.52
Rot. Bonds4

About 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one

11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (PubChem CID 123889651) has the molecular formula C24H21N7O3 and a molecular weight of 455.48 g/mol. Its IUPAC name is 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.

Molecular Properties

Compound Name11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
PubChem CID123889651
Molecular FormulaC24H21N7O3
Molecular Weight455.48 g/mol
Exact Mass455.17
IUPAC Name11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one
SMILESCN(CC1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1
InChIInChI=1S/C24H21N7O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13,25H2,1H3,(H,27,29)
InChIKeyORKULRINFUQVDW-UHFFFAOYSA-N
XLogP2.52
TPSA124.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The IUPAC name of 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one (CID 123889651) is 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one.
What is the SMILES notation for 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The canonical SMILES for 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is CN(CC1COc2cc(N)ccc2O1)c1ncc2c3[nH]ncc3c(=O)n(-c3ccccc3)c2n1.
What is the InChIKey of 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
The InChIKey is ORKULRINFUQVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3/c1-30(12-16-13-33-20-9-14(25)7-8-19(20)34-16)24-26-10-17-21-18(11-27-29-21)23(32)31(22(17)28-24)15-5-3-2-4-6-15/h2-11,16H,12-13,25H2,1H3,(H,27,29).
What are the key properties of 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one?
11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one has a molecular weight of 455.48 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(6-amino-2,3-dihydro-1,4-benzodioxin-2-yl)methyl-methylamino]-8-phenyl-3,4,8,10,12-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,9,11-pentaen-7-one is sourced from PubChem (CID 123889651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).