8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene

C19H13ClN4 — CID 102054887

IUPAC8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
SMILESClc1ccc2c(c1)c1nnn(Cc3ccccc3)c1c1cccn21
InChIInChI=1S/C19H13ClN4/c20-14-8-9-16-15(11-14)18-19(17-7-4-10-23(16)17)24(22-21-18)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyBNKLQQPABMDDKY-UHFFFAOYSA-N
MW332.79 g/mol
LogP4.54
Rot. Bonds2

About 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene

8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene (PubChem CID 102054887) has the molecular formula C19H13ClN4 and a molecular weight of 332.79 g/mol. Its IUPAC name is 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene.

Molecular Properties

Compound Name8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
PubChem CID102054887
Molecular FormulaC19H13ClN4
Molecular Weight332.79 g/mol
Exact Mass332.08
IUPAC Name8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene
SMILESClc1ccc2c(c1)c1nnn(Cc3ccccc3)c1c1cccn21
InChIInChI=1S/C19H13ClN4/c20-14-8-9-16-15(11-14)18-19(17-7-4-10-23(16)17)24(22-21-18)12-13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyBNKLQQPABMDDKY-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-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The IUPAC name of 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene (CID 102054887) is 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene.
What is the SMILES notation for 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The canonical SMILES for 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene is Clc1ccc2c(c1)c1nnn(Cc3ccccc3)c1c1cccn21.
What is the InChIKey of 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
The InChIKey is BNKLQQPABMDDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4/c20-14-8-9-16-15(11-14)18-19(17-7-4-10-23(16)17)24(22-21-18)12-13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene?
8-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-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-benzyl-14-chloro-2,8,9,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,7(11),9,13,15-heptaene is sourced from PubChem (CID 102054887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).