6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

C20H13BrN4O2 — CID 135524251

IUPAC6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C20H13BrN4O2/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)26)23-18-15(13)19(27)25-20(22)24-18/h1-8,13H,(H4,22,23,24,25,27)
InChIKeyNPFKMYCUMWTVPY-UHFFFAOYSA-N
MW421.25 g/mol
LogP3.28
Rot. Bonds1

About 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione

6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (PubChem CID 135524251) has the molecular formula C20H13BrN4O2 and a molecular weight of 421.25 g/mol. Its IUPAC name is 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.

Molecular Properties

Compound Name6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
PubChem CID135524251
Molecular FormulaC20H13BrN4O2
Molecular Weight421.25 g/mol
Exact Mass420.02
IUPAC Name6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
SMILESNc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O
InChIInChI=1S/C20H13BrN4O2/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)26)23-18-15(13)19(27)25-20(22)24-18/h1-8,13H,(H4,22,23,24,25,27)
InChIKeyNPFKMYCUMWTVPY-UHFFFAOYSA-N
XLogP3.28
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione with MolForge

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Related Compounds

(2S)-6-amino-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135760270
6-amino-2-(4-chlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524250
(2R)-6-amino-2-(4-methylphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 136875087
(2R)-6-amino-2-[4-[(2R)-butan-2-yl]phenyl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135760232
2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 4587720
6-amino-2-(2,4-dichlorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135524268
(2R)-6-amino-2-(2-prop-2-enoxyphenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135622827
2-(4-chlorophenyl)-6-piperidin-1-yl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione
CID 135629407
(2S)-2-phenyl-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 704137
(2S)-2-(4-fluorophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaene-4,6,17-trione
CID 1072417
10-(4-bromophenyl)-12-methyl-14-pyridin-2-yl-13,14,16-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,11(15),12-hexaen-8-one
CID 3421127
12-amino-8-(4-methylphenyl)-5-thia-2,11,13-triazatricyclo[7.4.0.03,7]trideca-1(9),3(7),12-triene-6,10-dione
CID 139222666

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The IUPAC name of 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione (CID 135524251) is 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione.
What is the SMILES notation for 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The canonical SMILES for 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is Nc1nc2c(c(=O)[nH]1)C(c1ccc(Br)cc1)C1=C(N2)c2ccccc2C1=O.
What is the InChIKey of 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
The InChIKey is NPFKMYCUMWTVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrN4O2/c21-10-7-5-9(6-8-10)13-14-16(11-3-1-2-4-12(11)17(14)26)23-18-15(13)19(27)25-20(22)24-18/h1-8,13H,(H4,22,23,24,25,27).
What are the key properties of 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione?
6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione has a molecular weight of 421.25 g/mol, XLogP of 3.28, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(4-bromophenyl)-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),6,11,13,15-hexaene-4,17-dione is sourced from PubChem (CID 135524251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).