8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene

C19H13ClN4 — CID 156769289

IUPAC8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene
SMILESClc1cccc(Cn2c3ccccc3c3cc4cnnn4cc32)c1
InChIInChI=1S/C19H13ClN4/c20-14-5-3-4-13(8-14)11-23-18-7-2-1-6-16(18)17-9-15-10-21-22-24(15)12-19(17)23/h1-10,12H,11H2
InChIKeyCWPDMCNGXFBJQA-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.54
Rot. Bonds2

About 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene

8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene (PubChem CID 156769289) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene.

Molecular Properties

Compound Name8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene
PubChem CID156769289
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene
SMILESClc1cccc(Cn2c3ccccc3c3cc4cnnn4cc32)c1
InChIInChI=1S/C19H13ClN4/c20-14-5-3-4-13(8-14)11-23-18-7-2-1-6-16(18)17-9-15-10-21-22-24(15)12-19(17)23/h1-10,12H,11H2
InChIKeyCWPDMCNGXFBJQA-UHFFFAOYSA-N
XLogP4.54
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The IUPAC name of 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene (CID 156769289) is 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene.
What is the SMILES notation for 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The canonical SMILES for 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene is Clc1cccc(Cn2c3ccccc3c3cc4cnnn4cc32)c1.
What is the InChIKey of 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene?
The InChIKey is CWPDMCNGXFBJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c20-14-5-3-4-13(8-14)11-23-18-7-2-1-6-16(18)17-9-15-10-21-22-24(15)12-19(17)23/h1-10,12H,11H2.
What are the key properties of 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene?
8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene has a molecular weight of 332.79 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3-chlorophenyl)methyl]-8,11,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2,4,6,9,12,14-heptaene is sourced from PubChem (CID 156769289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).