14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

C27H17BrN4O — CID 46227331

IUPAC14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1
InChIInChI=1S/C27H17BrN4O/c1-16-7-9-17(10-8-16)20-14-23(18-5-3-2-4-6-18)30-25-24(20)26-31-22-12-11-19(28)13-21(22)27(33)32(26)15-29-25/h2-15H,1H3
InChIKeyDDQHKDRHCJNRID-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.20
Rot. Bonds2

About 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (PubChem CID 46227331) has the molecular formula C27H17BrN4O and a molecular weight of 493.36 g/mol. Its IUPAC name is 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.

Molecular Properties

Compound Name14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
PubChem CID46227331
Molecular FormulaC27H17BrN4O
Molecular Weight493.36 g/mol
Exact Mass492.06
IUPAC Name14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1
InChIInChI=1S/C27H17BrN4O/c1-16-7-9-17(10-8-16)20-14-23(18-5-3-2-4-6-18)30-25-24(20)26-31-22-12-11-19(28)13-21(22)27(33)32(26)15-29-25/h2-15H,1H3
InChIKeyDDQHKDRHCJNRID-UHFFFAOYSA-N
XLogP6.20
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.20
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The IUPAC name of 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (CID 46227331) is 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.
What is the SMILES notation for 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The canonical SMILES for 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)ccc5nc4c23)cc1.
What is the InChIKey of 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The InChIKey is DDQHKDRHCJNRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN4O/c1-16-7-9-17(10-8-16)20-14-23(18-5-3-2-4-6-18)30-25-24(20)26-31-22-12-11-19(28)13-21(22)27(33)32(26)15-29-25/h2-15H,1H3.
What are the key properties of 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one has a molecular weight of 493.36 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-3-(4-methylphenyl)-5-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is sourced from PubChem (CID 46227331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).