15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C12H7BrClN5 — CID 11522889

IUPAC15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C12H7BrClN5/c13-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(14)16-6-18(9)10/h1-3,5-6H,4H2
InChIKeyLLJUUCOIBTZXIJ-UHFFFAOYSA-N
MW336.58 g/mol
LogP2.91
Rot. Bonds

About 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 11522889) has the molecular formula C12H7BrClN5 and a molecular weight of 336.58 g/mol. Its IUPAC name is 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID11522889
Molecular FormulaC12H7BrClN5
Molecular Weight336.58 g/mol
Exact Mass334.96
IUPAC Name15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESClc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C12H7BrClN5/c13-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(14)16-6-18(9)10/h1-3,5-6H,4H2
InChIKeyLLJUUCOIBTZXIJ-UHFFFAOYSA-N
XLogP2.91
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.58
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Related Compounds

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3,10-dichloro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
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10-chloro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
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5-Chloro-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11630477
14-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11715816
5-Ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 44626290
15-Chloro-5-propyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11493152
5-Chloro-15-phenyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11508251
10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
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5-Chloro-15-imidazol-1-yl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
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15-Iodo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11523399
15-Chloro-5-(difluoromethyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11544050

Frequently Asked Questions

What is the IUPAC name of 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 11522889) is 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Clc1ncn2c1Cn1ncnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is LLJUUCOIBTZXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN5/c13-7-1-2-9-8(3-7)12-15-5-17-19(12)4-10-11(14)16-6-18(9)10/h1-3,5-6H,4H2.
What are the key properties of 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 336.58 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 11522889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).