4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

C17H12ClN3 — CID 136693641

IUPAC4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILESClc1cccc2nn3c(c12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C17H12ClN3/c18-12-5-3-7-14-15(12)17-16-11(8-9-21(17)20-14)10-4-1-2-6-13(10)19-16/h1-7,19H,8-9H2
InChIKeyOSHWWYGRJZGNLU-UHFFFAOYSA-N
MW293.76 g/mol
LogP4.39
Rot. Bonds

About 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene

4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (PubChem CID 136693641) has the molecular formula C17H12ClN3 and a molecular weight of 293.76 g/mol. Its IUPAC name is 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.

Molecular Properties

Compound Name4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
PubChem CID136693641
Molecular FormulaC17H12ClN3
Molecular Weight293.76 g/mol
Exact Mass293.07
IUPAC Name4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene
SMILESClc1cccc2nn3c(c12)-c1[nH]c2ccccc2c1CC3
InChIInChI=1S/C17H12ClN3/c18-12-5-3-7-14-15(12)17-16-11(8-9-21(17)20-14)10-4-1-2-6-13(10)19-16/h1-7,19H,8-9H2
InChIKeyOSHWWYGRJZGNLU-UHFFFAOYSA-N
XLogP4.39
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.76
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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11,13-dichloro-3,21-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(14),2,4,6,8,10,12,15,17,19-decaene
CID 122363290
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The IUPAC name of 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene (CID 136693641) is 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene.
What is the SMILES notation for 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The canonical SMILES for 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is Clc1cccc2nn3c(c12)-c1[nH]c2ccccc2c1CC3.
What is the InChIKey of 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
The InChIKey is OSHWWYGRJZGNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN3/c18-12-5-3-7-14-15(12)17-16-11(8-9-21(17)20-14)10-4-1-2-6-13(10)19-16/h1-7,19H,8-9H2.
What are the key properties of 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene?
4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene has a molecular weight of 293.76 g/mol, XLogP of 4.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-9,10,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2,4,6,8,14,16,18-octaene is sourced from PubChem (CID 136693641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).