[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone

C26H18BrN3O — CID 155936627

IUPAC[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)-c2cccn21
InChIInChI=1S/C26H18BrN3O/c27-19-14-12-17(13-15-19)23-24(25(31)18-7-2-1-3-8-18)29-16-6-11-22(29)26-28-20-9-4-5-10-21(20)30(23)26/h1-16,23-24H/t23-,24+/m1/s1
InChIKeyJZUZTUASORSMNG-RPWUZVMVSA-N
MW468.35 g/mol
LogP6.29
Rot. Bonds3

About [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone

[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone (PubChem CID 155936627) has the molecular formula C26H18BrN3O and a molecular weight of 468.35 g/mol. Its IUPAC name is [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone.

Molecular Properties

Compound Name[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
PubChem CID155936627
Molecular FormulaC26H18BrN3O
Molecular Weight468.35 g/mol
Exact Mass467.06
IUPAC Name[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)-c2cccn21
InChIInChI=1S/C26H18BrN3O/c27-19-14-12-17(13-15-19)23-24(25(31)18-7-2-1-3-8-18)29-16-6-11-22(29)26-28-20-9-4-5-10-21(20)30(23)26/h1-16,23-24H/t23-,24+/m1/s1
InChIKeyJZUZTUASORSMNG-RPWUZVMVSA-N
XLogP6.29
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.35
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The IUPAC name of [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone (CID 155936627) is [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone.
What is the SMILES notation for [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The canonical SMILES for [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone is O=C(c1ccccc1)[C@@H]1[C@@H](c2ccc(Br)cc2)n2c(nc3ccccc32)-c2cccn21.
What is the InChIKey of [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
The InChIKey is JZUZTUASORSMNG-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H18BrN3O/c27-19-14-12-17(13-15-19)23-24(25(31)18-7-2-1-3-8-18)29-16-6-11-22(29)26-28-20-9-4-5-10-21(20)30(23)26/h1-16,23-24H/t23-,24+/m1/s1.
What are the key properties of [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone?
[(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone has a molecular weight of 468.35 g/mol, XLogP of 6.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S,8R)-8-(4-bromophenyl)-6,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),2,4,10,12,14-hexaen-7-yl]-phenylmethanone is sourced from PubChem (CID 155936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).