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

C12H8ClN7O — CID 10828165

IUPAC5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one
SMILESO=c1[nH]nc2c3nnn(Cc4ccccc4Cl)c3ncn12
InChIInChI=1S/C12H8ClN7O/c13-8-4-2-1-3-7(8)5-20-10-9(15-18-20)11-16-17-12(21)19(11)6-14-10/h1-4,6H,5H2,(H,17,21)
InChIKeyUKSISCTVAGMJDC-UHFFFAOYSA-N
MW301.70 g/mol
LogP0.86
Rot. Bonds2

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

5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one (PubChem CID 10828165) has the molecular formula C12H8ClN7O and a molecular weight of 301.70 g/mol. Its IUPAC name is 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one.

Molecular Properties

Compound Name5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one
PubChem CID10828165
Molecular FormulaC12H8ClN7O
Molecular Weight301.70 g/mol
Exact Mass301.05
IUPAC Name5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one
SMILESO=c1[nH]nc2c3nnn(Cc4ccccc4Cl)c3ncn12
InChIInChI=1S/C12H8ClN7O/c13-8-4-2-1-3-7(8)5-20-10-9(15-18-20)11-16-17-12(21)19(11)6-14-10/h1-4,6H,5H2,(H,17,21)
InChIKeyUKSISCTVAGMJDC-UHFFFAOYSA-N
XLogP0.86
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
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
3-[(2-chlorophenyl)methyl]-6-[[2-(trifluoromethyl)phenyl]methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331758
3-[(2-chlorophenyl)methyl]-6-[(2,5-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331752
3-[(2-chlorophenyl)methyl]-6-[(3,4-difluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331757
3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
CID 19767721
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
6-[(2-chlorophenyl)methyl]-3-phenyltriazolo[4,5-d]pyrimidin-7-one
CID 7159317
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
3-[(2-chlorophenyl)methyl]-N-(1-phenylpropan-2-yl)triazolo[4,5-d]pyrimidin-7-amine
CID 10571730
3-[(2-chlorophenyl)methyl]-N-(cyclohexylmethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 1447169

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one?
The IUPAC name of 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one (CID 10828165) is 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one.
What is the SMILES notation for 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one?
The canonical SMILES for 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one is O=c1[nH]nc2c3nnn(Cc4ccccc4Cl)c3ncn12.
What is the InChIKey of 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one?
The InChIKey is UKSISCTVAGMJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN7O/c13-8-4-2-1-3-7(8)5-20-10-9(15-18-20)11-16-17-12(21)19(11)6-14-10/h1-4,6H,5H2,(H,17,21).
What are the key properties of 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one?
5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one has a molecular weight of 301.70 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenyl)methyl]-3,4,5,7,9,11,12-heptazatricyclo[7.3.0.02,6]dodeca-1(12),2(6),3,7-tetraen-10-one is sourced from PubChem (CID 10828165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).