(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone

C21H12BrN3O — CID 132501026

IUPAC(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1nc2ccccc2c2nc3ccccn3c12
InChIInChI=1S/C21H12BrN3O/c22-14-10-8-13(9-11-14)21(26)19-20-18(15-5-1-2-6-16(15)23-19)24-17-7-3-4-12-25(17)20/h1-12H
InChIKeyYFSFUQDVYGGLLM-UHFFFAOYSA-N
MW402.25 g/mol
LogP5.03
Rot. Bonds2

About (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone

(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone (PubChem CID 132501026) has the molecular formula C21H12BrN3O and a molecular weight of 402.25 g/mol. Its IUPAC name is (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone.

Molecular Properties

Compound Name(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone
PubChem CID132501026
Molecular FormulaC21H12BrN3O
Molecular Weight402.25 g/mol
Exact Mass401.02
IUPAC Name(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone
SMILESO=C(c1ccc(Br)cc1)c1nc2ccccc2c2nc3ccccn3c12
InChIInChI=1S/C21H12BrN3O/c22-14-10-8-13(9-11-14)21(26)19-20-18(15-5-1-2-6-16(15)23-19)24-17-7-3-4-12-25(17)20/h1-12H
InChIKeyYFSFUQDVYGGLLM-UHFFFAOYSA-N
XLogP5.03
TPSA47.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.25
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone with MolForge

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Related Compounds

N-phenyl-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-amine
CID 10086717
9-(4-nitrophenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 101436702
9-(4-phenanthren-9-ylphenyl)-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392950
9-[3-(4,5,6-triphenylpyrimidin-2-yl)phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393720
9-[3-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130392828
9-[3-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393635
8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,12,14,16-heptaen-9-one
CID 616556
9-[4-[4-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393056
9-[3-[4,6-diphenyl-2-(4-phenylphenyl)pyrimidin-5-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393315
9-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393650
9-[4-[4-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393566
9-[3-[3-(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]phenyl]-8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
CID 130393006

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone?
The IUPAC name of (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone (CID 132501026) is (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone.
What is the SMILES notation for (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone?
The canonical SMILES for (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone is O=C(c1ccc(Br)cc1)c1nc2ccccc2c2nc3ccccn3c12.
What is the InChIKey of (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone?
The InChIKey is YFSFUQDVYGGLLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrN3O/c22-14-10-8-13(9-11-14)21(26)19-20-18(15-5-1-2-6-16(15)23-19)24-17-7-3-4-12-25(17)20/h1-12H.
What are the key properties of (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone?
(4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone has a molecular weight of 402.25 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-(8,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaen-9-yl)methanone is sourced from PubChem (CID 132501026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).