12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

C21H18ClN5O — CID 135767474

IUPAC12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4Cl)nn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H18ClN5O/c22-17-9-5-4-8-15(17)19-24-20-16-13-26(12-14-6-2-1-3-7-14)11-10-18(16)23-21(28)27(20)25-19/h1-9H,10-13H2,(H,23,28)
InChIKeyYVTJNHLGZAHYSC-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.30
Rot. Bonds3

About 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one

12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (PubChem CID 135767474) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.

Molecular Properties

Compound Name12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
PubChem CID135767474
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
SMILESO=c1[nH]c2c(c3nc(-c4ccccc4Cl)nn13)CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H18ClN5O/c22-17-9-5-4-8-15(17)19-24-20-16-13-26(12-14-6-2-1-3-7-14)11-10-18(16)23-21(28)27(20)25-19/h1-9H,10-13H2,(H,23,28)
InChIKeyYVTJNHLGZAHYSC-UHFFFAOYSA-N
XLogP3.30
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one with MolForge

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Related Compounds

12-Benzyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035275
4-(2-Fluorophenyl)-12-methyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767465
4-(2-Fluorophenyl)-7-oxo-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-triene-12-carboxamide
CID 135767472
12-Benzyl-4-phenyl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767473
12-Benzyl-4-(3-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767475
2-(2-fluorophenyl)-7,8,9,10-tetrahydropyrido[3,4-e][1,2,4]triazolo[1,5-c]pyrimidin-5(6H)one
CID 135767477
12-Benzyl-4-(4-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 135767480
12-Benzyl-4-(4-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035272
12-Ethyl-4-(2-fluorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035273
4-(2-Fluorophenyl)-12-propan-2-yl-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035264
4-(2-Fluorophenyl)-12-(2-phenylethyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one
CID 136035269
4-[2-[(2-chlorophenyl)methyl]-5-ethyl-1,2,4-triazol-3-yl]-6-(2-methylpropyl)-1H-pyrimidin-2-one
CID 131917625

Frequently Asked Questions

What is the IUPAC name of 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The IUPAC name of 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one (CID 135767474) is 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one.
What is the SMILES notation for 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The canonical SMILES for 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is O=c1[nH]c2c(c3nc(-c4ccccc4Cl)nn13)CN(Cc1ccccc1)CC2.
What is the InChIKey of 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
The InChIKey is YVTJNHLGZAHYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-17-9-5-4-8-15(17)19-24-20-16-13-26(12-14-6-2-1-3-7-14)11-10-18(16)23-21(28)27(20)25-19/h1-9H,10-13H2,(H,23,28).
What are the key properties of 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one?
12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one has a molecular weight of 391.86 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-4-(2-chlorophenyl)-3,5,6,8,12-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4-trien-7-one is sourced from PubChem (CID 135767474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).