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

C21H17ClN6O2 — CID 19571504

IUPAC4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O2/c1-27-20-17(10-24-27)21-25-19(26-28(21)12-23-20)13-3-8-18(29-2)14(9-13)11-30-16-6-4-15(22)5-7-16/h3-10,12H,11H2,1-2H3
InChIKeyWYGFBVLVBGTSMQ-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.92
Rot. Bonds5

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

4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 19571504) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

Compound Name4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
PubChem CID19571504
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
SMILESCOc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN6O2/c1-27-20-17(10-24-27)21-25-19(26-28(21)12-23-20)13-3-8-18(29-2)14(9-13)11-30-16-6-4-15(22)5-7-16/h3-10,12H,11H2,1-2H3
InChIKeyWYGFBVLVBGTSMQ-UHFFFAOYSA-N
XLogP3.92
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[4-[(4-ethoxyphenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777006
4-[3-[(2,3-dichlorophenoxy)methyl]phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582593
4-[(3,4-dimethoxyphenyl)methyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 23605256
10-(2-chlorophenyl)-4-(3,4-dimethoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4903192
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777073
4-[1-[(2-bromo-4-chlorophenoxy)methyl]pyrazol-3-yl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 17022535
10-(3,4-dimethylphenyl)-4-(4-methoxyphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 2009035
10-methyl-4-[5-(naphthalen-2-yloxymethyl)furan-2-yl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19582522
methyl 4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-12-methyl-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene-11-carboxylate
CID 19582406
10-methyl-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4777402
3-[(4-chlorophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-methoxy-N-methylbenzamide
CID 19456362
4-(4-chlorophenyl)-10-(2-phenylethyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 11036145

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-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 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 19571504) is 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-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 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-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 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is COc1ccc(-c2nc3c4cnn(C)c4ncn3n2)cc1COc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
The InChIKey is WYGFBVLVBGTSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-27-20-17(10-24-27)21-25-19(26-28(21)12-23-20)13-3-8-18(29-2)14(9-13)11-30-16-6-4-15(22)5-7-16/h3-10,12H,11H2,1-2H3.
What are the key properties of 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?
4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-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 420.86 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-10-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 19571504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).