5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

C19H11BrN4O — CID 25252192

IUPAC5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESO=c1c2cnc3nc4ccccc4n3c2ccn1-c1ccc(Br)cc1
InChIInChI=1S/C19H11BrN4O/c20-12-5-7-13(8-6-12)23-10-9-16-14(18(23)25)11-21-19-22-15-3-1-2-4-17(15)24(16)19/h1-11H
InChIKeyKGGAZRUFEVSLDC-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.95
Rot. Bonds1

About 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one

5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (PubChem CID 25252192) has the molecular formula C19H11BrN4O and a molecular weight of 391.23 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
PubChem CID25252192
Molecular FormulaC19H11BrN4O
Molecular Weight391.23 g/mol
Exact Mass390.01
IUPAC Name5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
SMILESO=c1c2cnc3nc4ccccc4n3c2ccn1-c1ccc(Br)cc1
InChIInChI=1S/C19H11BrN4O/c20-12-5-7-13(8-6-12)23-10-9-16-14(18(23)25)11-21-19-22-15-3-1-2-4-17(15)24(16)19/h1-11H
InChIKeyKGGAZRUFEVSLDC-UHFFFAOYSA-N
XLogP3.95
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one with MolForge

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Related Compounds

5-(2-fluorophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466223
dimethyl 5-(6-oxo-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-5-yl)benzene-1,3-dicarboxylate
CID 30466241
5-(2,4-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466256
5-(2,5-dimethoxyphenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466243
5-(2-methyl-4-nitrophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one
CID 30466258
11-phenyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 25251742
2,9,11,15,21-pentazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),3,5,7,9,11,16,18,20-nonaen-14-one
CID 3654821
6-(4-bromophenyl)-2-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-5-one
CID 30467452
11-(1,3-benzothiazol-2-yl)-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 43864487
11-(4-bromophenyl)-4,8-dimethyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 66496373
6-methylbenzimidazolo[1,2-a]quinazolin-5-one
CID 59232444
3-bromopyrimido[1,2-a]benzimidazole
CID 28819039

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The IUPAC name of 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one (CID 25252192) is 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one.
What is the SMILES notation for 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The canonical SMILES for 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is O=c1c2cnc3nc4ccccc4n3c2ccn1-c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
The InChIKey is KGGAZRUFEVSLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrN4O/c20-12-5-7-13(8-6-12)23-10-9-16-14(18(23)25)11-21-19-22-15-3-1-2-4-17(15)24(16)19/h1-11H.
What are the key properties of 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one?
5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one has a molecular weight of 391.23 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1,5,9,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2(7),3,8,10,12,14,16-heptaen-6-one is sourced from PubChem (CID 25252192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).