5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene

C21H19ClN4 — CID 139226380

IUPAC5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
SMILESCc1ccc(C2=NC3=C(CCNc4cc(Cl)ccc43)C3=NCCN32)cc1
InChIInChI=1S/C21H19ClN4/c1-13-2-4-14(5-3-13)20-25-19-16-7-6-15(22)12-18(16)23-9-8-17(19)21-24-10-11-26(20)21/h2-7,12,23H,8-11H2,1H3
InChIKeyKRZIGOTYYWCDMS-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.35
Rot. Bonds1

About 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene

5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene (PubChem CID 139226380) has the molecular formula C21H19ClN4 and a molecular weight of 362.86 g/mol. Its IUPAC name is 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene.

Molecular Properties

Compound Name5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
PubChem CID139226380
Molecular FormulaC21H19ClN4
Molecular Weight362.86 g/mol
Exact Mass362.13
IUPAC Name5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene
SMILESCc1ccc(C2=NC3=C(CCNc4cc(Cl)ccc43)C3=NCCN32)cc1
InChIInChI=1S/C21H19ClN4/c1-13-2-4-14(5-3-13)20-25-19-16-7-6-15(22)12-18(16)23-9-8-17(19)21-24-10-11-26(20)21/h2-7,12,23H,8-11H2,1H3
InChIKeyKRZIGOTYYWCDMS-UHFFFAOYSA-N
XLogP4.35
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The IUPAC name of 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene (CID 139226380) is 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene.
What is the SMILES notation for 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The canonical SMILES for 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene is Cc1ccc(C2=NC3=C(CCNc4cc(Cl)ccc43)C3=NCCN32)cc1.
What is the InChIKey of 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
The InChIKey is KRZIGOTYYWCDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4/c1-13-2-4-14(5-3-13)20-25-19-16-7-6-15(22)12-18(16)23-9-8-17(19)21-24-10-11-26(20)21/h2-7,12,23H,8-11H2,1H3.
What are the key properties of 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene?
5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene has a molecular weight of 362.86 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-17-(4-methylphenyl)-8,13,16,18-tetrazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2(7),3,5,12,17-hexaene is sourced from PubChem (CID 139226380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).