5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene

C19H14ClN7O — CID 16667807

IUPAC5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene
SMILESCOc1ccc(-c2nnc3c4nnn(Cc5ccccc5Cl)c4ncn23)cc1
InChIInChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)17-23-24-19-16-18(21-11-26(17)19)27(25-22-16)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3
InChIKeyWRZXIZZHUYEKHD-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.25
Rot. Bonds4

About 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene

5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene (PubChem CID 16667807) has the molecular formula C19H14ClN7O and a molecular weight of 391.82 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene
PubChem CID16667807
Molecular FormulaC19H14ClN7O
Molecular Weight391.82 g/mol
Exact Mass391.09
IUPAC Name5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene
SMILESCOc1ccc(-c2nnc3c4nnn(Cc5ccccc5Cl)c4ncn23)cc1
InChIInChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)17-23-24-19-16-18(21-11-26(17)19)27(25-22-16)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3
InChIKeyWRZXIZZHUYEKHD-UHFFFAOYSA-N
XLogP3.25
TPSA83.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.82
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene (CID 16667807) is 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene is COc1ccc(-c2nnc3c4nnn(Cc5ccccc5Cl)c4ncn23)cc1.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene?
The InChIKey is WRZXIZZHUYEKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)17-23-24-19-16-18(21-11-26(17)19)27(25-22-16)10-13-4-2-3-5-15(13)20/h2-9,11H,10H2,1H3.
What are the key properties of 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene?
5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene has a molecular weight of 391.82 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7,10-pentaene is sourced from PubChem (CID 16667807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).