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

C20H14Cl2N6O — CID 19582593

IUPAC4-[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
SMILESCn1ncc2c1ncn1nc(-c3cccc(COc4cccc(Cl)c4Cl)c3)nc21
InChIInChI=1S/C20H14Cl2N6O/c1-27-19-14(9-24-27)20-25-18(26-28(20)11-23-19)13-5-2-4-12(8-13)10-29-16-7-3-6-15(21)17(16)22/h2-9,11H,10H2,1H3
InChIKeyCGDWOWRKIBDYBZ-UHFFFAOYSA-N
MW425.28 g/mol
LogP4.56
Rot. Bonds4

About 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

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 (PubChem CID 19582593) has the molecular formula C20H14Cl2N6O and a molecular weight of 425.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID19582593
Molecular FormulaC20H14Cl2N6O
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Name4-[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
SMILESCn1ncc2c1ncn1nc(-c3cccc(COc4cccc(Cl)c4Cl)c3)nc21
InChIInChI=1S/C20H14Cl2N6O/c1-27-19-14(9-24-27)20-25-18(26-28(20)11-23-19)13-5-2-4-12(8-13)10-29-16-7-3-6-15(21)17(16)22/h2-9,11H,10H2,1H3
InChIKeyCGDWOWRKIBDYBZ-UHFFFAOYSA-N
XLogP4.56
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
4-[3-[(2-methoxyphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135455876
6-[(2,3-dichlorophenoxy)methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63221106
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
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-[(2,4-dimethylphenoxy)methyl]phenyl]-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 135568149
4-[3-[(3-chlorophenoxy)methyl]phenyl]-10-thia-3,5,6,8-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 19573800
4-[3-[(2-chlorophenoxy)methyl]phenyl]-13-(difluoromethyl)-11-methyl-16-thia-3,5,6,8,14-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),2,4,7,10(15),11,13-heptaene
CID 19616076
4-[2-(difluoromethoxy)phenyl]-10-methyl-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4776831
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
10-benzyl-4-(3-fluorophenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 4552845
10-(3,4-dichlorophenyl)-4-(3-methylphenyl)-3,5,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
CID 3377066

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1ncc2c1ncn1nc(-c3cccc(COc4cccc(Cl)c4Cl)c3)nc21.
What is the InChIKey of 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?
The InChIKey is CGDWOWRKIBDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N6O/c1-27-19-14(9-24-27)20-25-18(26-28(20)11-23-19)13-5-2-4-12(8-13)10-29-16-7-3-6-15(21)17(16)22/h2-9,11H,10H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 425.28 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19582593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).