17-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 14146971

IUPAC17-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
SMILESClc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C17H10ClN3/c18-9-5-6-11-13(7-9)21-17-15-10-3-1-2-4-12(10)20-14(15)8-19-16(11)17/h1-8,20-21H
InChIKeyCDWXZILKRXSANI-UHFFFAOYSA-N
MW291.74 g/mol
LogP5.00
Rot. Bonds

About 17-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

17-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 14146971) has the molecular formula C17H10ClN3 and a molecular weight of 291.74 g/mol. Its IUPAC name is 17-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 Name17-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 CID14146971
Molecular FormulaC17H10ClN3
Molecular Weight291.74 g/mol
Exact Mass291.06
IUPAC Name17-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
SMILESClc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIInChI=1S/C17H10ClN3/c18-9-5-6-11-13(7-9)21-17-15-10-3-1-2-4-12(10)20-14(15)8-19-16(11)17/h1-8,20-21H
InChIKeyCDWXZILKRXSANI-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 17-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 17-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 17-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 14146971) is 17-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 17-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 17-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 Clc1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21.
What is the InChIKey of 17-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 CDWXZILKRXSANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClN3/c18-9-5-6-11-13(7-9)21-17-15-10-3-1-2-4-12(10)20-14(15)8-19-16(11)17/h1-8,20-21H.
What are the key properties of 17-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?
17-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 17-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 14146971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).