15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

C17H10ClN3 — CID 4713453

IUPAC15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESClc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12
InChIInChI=1S/C17H10ClN3/c18-10-5-3-7-12-15(10)16-17(21-12)14-9-4-1-2-6-11(9)20-13(14)8-19-16/h1-8,20-21H
InChIKeyZLCQADOULSPYGD-UHFFFAOYSA-N
MW291.74 g/mol
LogP5.00
Rot. Bonds

About 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene

15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (PubChem CID 4713453) has the molecular formula C17H10ClN3 and a molecular weight of 291.74 g/mol. Its IUPAC name is 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
PubChem CID4713453
Molecular FormulaC17H10ClN3
Molecular Weight291.74 g/mol
Exact Mass291.06
IUPAC Name15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
SMILESClc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12
InChIInChI=1S/C17H10ClN3/c18-10-5-3-7-12-15(10)16-17(21-12)14-9-4-1-2-6-11(9)20-13(14)8-19-16/h1-8,20-21H
InChIKeyZLCQADOULSPYGD-UHFFFAOYSA-N
XLogP5.00
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.74
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Analyze 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The IUPAC name of 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene (CID 4713453) is 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene.
What is the SMILES notation for 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The canonical SMILES for 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is Clc1cccc2[nH]c3c(ncc4[nH]c5ccccc5c43)c12.
What is the InChIKey of 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
The InChIKey is ZLCQADOULSPYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3/c18-10-5-3-7-12-15(10)16-17(21-12)14-9-4-1-2-6-11(9)20-13(14)8-19-16/h1-8,20-21H.
What are the key properties of 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene?
15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene has a molecular weight of 291.74 g/mol, XLogP of 5.00, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-chloro-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene is sourced from PubChem (CID 4713453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).