9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

C17H14ClN5 — CID 137294058

IUPAC9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCc1ccc2c(n1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C17H14ClN5/c1-9-7-8-13-16(19-9)15(11-5-3-4-6-12(11)18)21-14-10(2)22-23-17(14)20-13/h3-8H,1-2H3,(H2,20,22,23)
InChIKeyVBOALLGSKCUAAQ-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.30
Rot. Bonds1

About 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene

9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (PubChem CID 137294058) has the molecular formula C17H14ClN5 and a molecular weight of 323.79 g/mol. Its IUPAC name is 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.

Molecular Properties

Compound Name9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
PubChem CID137294058
Molecular FormulaC17H14ClN5
Molecular Weight323.79 g/mol
Exact Mass323.09
IUPAC Name9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
SMILESCc1ccc2c(n1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2
InChIInChI=1S/C17H14ClN5/c1-9-7-8-13-16(19-9)15(11-5-3-4-6-12(11)18)21-14-10(2)22-23-17(14)20-13/h3-8H,1-2H3,(H2,20,22,23)
InChIKeyVBOALLGSKCUAAQ-UHFFFAOYSA-N
XLogP4.30
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene with MolForge

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Related Compounds

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5-(2-chlorophenyl)-7-fluoro-8-methoxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
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5-(2-chlorophenyl)-8-[2-[2-methoxyethyl(methyl)amino]ethoxy]-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-7-carbonitrile
CID 135475961
9-(3-chloro-4-pyridinyl)-13-ethyl-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene
CID 137294023
4-[9-(3-chloro-4-pyridinyl)-6-methyl-2,4,5,8,12-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaen-13-yl]morpholine
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9-(2-chlorophenyl)-12-cyclopropyl-6-methyl-2,4,8,13-tetrazatricyclo[8.4.0.03,7]tetradeca-1(14),3,6,8,10,12-hexaene
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Frequently Asked Questions

What is the IUPAC name of 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The IUPAC name of 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene (CID 137294058) is 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene.
What is the SMILES notation for 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The canonical SMILES for 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is Cc1ccc2c(n1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C)N2.
What is the InChIKey of 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
The InChIKey is VBOALLGSKCUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5/c1-9-7-8-13-16(19-9)15(11-5-3-4-6-12(11)18)21-14-10(2)22-23-17(14)20-13/h3-8H,1-2H3,(H2,20,22,23).
What are the key properties of 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene?
9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene has a molecular weight of 323.79 g/mol, XLogP of 4.30, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-chlorophenyl)-6,12-dimethyl-2,4,5,8,11-pentazatricyclo[8.4.0.03,7]tetradeca-1(10),3,6,8,11,13-hexaene is sourced from PubChem (CID 137294058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).