5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

C25H20ClN5O4 — CID 66507334

IUPAC5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H20ClN5O4/c1-33-14-18-22(16-3-2-4-17(26)12-16)24-28-27-23-19(31(24)29-18)7-8-30(25(23)32)13-15-5-6-20-21(11-15)35-10-9-34-20/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyXMKRQWSUIOCTPG-UHFFFAOYSA-N
MW489.92 g/mol
LogP3.73
Rot. Bonds5

About 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one

5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (PubChem CID 66507334) has the molecular formula C25H20ClN5O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.

Molecular Properties

Compound Name5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
PubChem CID66507334
Molecular FormulaC25H20ClN5O4
Molecular Weight489.92 g/mol
Exact Mass489.12
IUPAC Name5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
SMILESCOCc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1cccc(Cl)c1
InChIInChI=1S/C25H20ClN5O4/c1-33-14-18-22(16-3-2-4-17(26)12-16)24-28-27-23-19(31(24)29-18)7-8-30(25(23)32)13-15-5-6-20-21(11-15)35-10-9-34-20/h2-8,11-12H,9-10,13-14H2,1H3
InChIKeyXMKRQWSUIOCTPG-UHFFFAOYSA-N
XLogP3.73
TPSA92.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-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

Frequently Asked Questions

What is the IUPAC name of 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The IUPAC name of 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one (CID 66507334) is 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one.
What is the SMILES notation for 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The canonical SMILES for 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is COCc1nn2c(nnc3c(=O)n(Cc4ccc5c(c4)OCCO5)ccc32)c1-c1cccc(Cl)c1.
What is the InChIKey of 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
The InChIKey is XMKRQWSUIOCTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O4/c1-33-14-18-22(16-3-2-4-17(26)12-16)24-28-27-23-19(31(24)29-18)7-8-30(25(23)32)13-15-5-6-20-21(11-15)35-10-9-34-20/h2-8,11-12H,9-10,13-14H2,1H3.
What are the key properties of 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one?
5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one has a molecular weight of 489.92 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chlorophenyl)-11-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-(methoxymethyl)-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one is sourced from PubChem (CID 66507334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).