3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

C19H14ClN7O — CID 23609050

IUPAC3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCOc1ccc(-c2nnc3c4c(cnn23)nnn4Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)18-23-24-19-17-16(10-21-27(18)19)22-25-26(17)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3
InChIKeyCODWZWVCUFDNMG-UHFFFAOYSA-N
MW391.82 g/mol
LogP3.25
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene

3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (PubChem CID 23609050) has the molecular formula C19H14ClN7O and a molecular weight of 391.82 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
PubChem CID23609050
Molecular FormulaC19H14ClN7O
Molecular Weight391.82 g/mol
Exact Mass391.09
IUPAC Name3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene
SMILESCOc1ccc(-c2nnc3c4c(cnn23)nnn4Cc2ccccc2Cl)cc1
InChIInChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)18-23-24-19-17-16(10-21-27(18)19)22-25-26(17)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3
InChIKeyCODWZWVCUFDNMG-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 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene (CID 23609050) is 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is COc1ccc(-c2nnc3c4c(cnn23)nnn4Cc2ccccc2Cl)cc1.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
The InChIKey is CODWZWVCUFDNMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN7O/c1-28-14-8-6-12(7-9-14)18-23-24-19-17-16(10-21-27(18)19)22-25-26(17)11-13-4-2-3-5-15(13)20/h2-10H,11H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene?
3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-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 3-[(2-chlorophenyl)methyl]-10-(4-methoxyphenyl)-3,4,5,8,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),4,7,10-pentaene is sourced from PubChem (CID 23609050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).