10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C20H15BrN6O — CID 23605281

IUPAC10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4cnn(-c5cccc(Br)c5)c4ncn3n2)cc1
InChIInChI=1S/C20H15BrN6O/c1-28-16-7-5-13(6-8-16)9-18-24-20-17-11-23-27(15-4-2-3-14(21)10-15)19(17)22-12-26(20)25-18/h2-8,10-12H,9H2,1H3
InChIKeyJDPPKUDLPYXACC-UHFFFAOYSA-N
MW435.29 g/mol
LogP3.83
Rot. Bonds4

About 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 23605281) has the molecular formula C20H15BrN6O and a molecular weight of 435.29 g/mol. Its IUPAC name is 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID23605281
Molecular FormulaC20H15BrN6O
Molecular Weight435.29 g/mol
Exact Mass434.05
IUPAC Name10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(Cc2nc3c4cnn(-c5cccc(Br)c5)c4ncn3n2)cc1
InChIInChI=1S/C20H15BrN6O/c1-28-16-7-5-13(6-8-16)9-18-24-20-17-11-23-27(15-4-2-3-14(21)10-15)19(17)22-12-26(20)25-18/h2-8,10-12H,9H2,1H3
InChIKeyJDPPKUDLPYXACC-UHFFFAOYSA-N
XLogP3.83
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene 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 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The IUPAC name of 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 23605281) is 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.
What is the SMILES notation for 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The canonical SMILES for 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(Cc2nc3c4cnn(-c5cccc(Br)c5)c4ncn3n2)cc1.
What is the InChIKey of 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is JDPPKUDLPYXACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN6O/c1-28-16-7-5-13(6-8-16)9-18-24-20-17-11-23-27(15-4-2-3-14(21)10-15)19(17)22-12-26(20)25-18/h2-8,10-12H,9H2,1H3.
What are the key properties of 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 435.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-4-[(4-methoxyphenyl)methyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 23605281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).