3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one

C27H17ClN4O — CID 46227234

IUPAC3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1
InChIInChI=1S/C27H17ClN4O/c1-16-6-8-18(9-7-16)23-14-21(17-10-12-19(28)13-11-17)24-25(30-23)29-15-32-26(24)31-22-5-3-2-4-20(22)27(32)33/h2-15H,1H3
InChIKeyFSRRWWIJTRPPRN-UHFFFAOYSA-N
MW448.91 g/mol
LogP6.09
Rot. Bonds2

About 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one

3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (PubChem CID 46227234) has the molecular formula C27H17ClN4O and a molecular weight of 448.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
PubChem CID46227234
Molecular FormulaC27H17ClN4O
Molecular Weight448.91 g/mol
Exact Mass448.11
IUPAC Name3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1
InChIInChI=1S/C27H17ClN4O/c1-16-6-8-18(9-7-16)23-14-21(17-10-12-19(28)13-11-17)24-25(30-23)29-15-32-26(24)31-22-5-3-2-4-20(22)27(32)33/h2-15H,1H3
InChIKeyFSRRWWIJTRPPRN-UHFFFAOYSA-N
XLogP6.09
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.91
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The IUPAC name of 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (CID 46227234) is 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.
What is the SMILES notation for 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The canonical SMILES for 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5ccccc5nc34)n2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The InChIKey is FSRRWWIJTRPPRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClN4O/c1-16-6-8-18(9-7-16)23-14-21(17-10-12-19(28)13-11-17)24-25(30-23)29-15-32-26(24)31-22-5-3-2-4-20(22)27(32)33/h2-15H,1H3.
What are the key properties of 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one has a molecular weight of 448.91 g/mol, XLogP of 6.09, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-5-(4-methylphenyl)-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is sourced from PubChem (CID 46227234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).