5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol

C20H16BrN5O2 — CID 136645516

IUPAC5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol
SMILESCOc1cc(Br)c(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1O
InChIInChI=1S/C20H16BrN5O2/c1-28-16-9-13(21)12(8-15(16)27)17-11-6-7-26-19(11)18(24-20(22)25-26)10-4-2-3-5-14(10)23-17/h2-9,17,23,27H,1H3,(H2,22,25)
InChIKeyINVQHVULSWFSBA-UHFFFAOYSA-N
MW438.29 g/mol
LogP3.97
Rot. Bonds2

About 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol

5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol (PubChem CID 136645516) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol.

Molecular Properties

Compound Name5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol
PubChem CID136645516
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol
SMILESCOc1cc(Br)c(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1O
InChIInChI=1S/C20H16BrN5O2/c1-28-16-9-13(21)12(8-15(16)27)17-11-6-7-26-19(11)18(24-20(22)25-26)10-4-2-3-5-14(10)23-17/h2-9,17,23,27H,1H3,(H2,22,25)
InChIKeyINVQHVULSWFSBA-UHFFFAOYSA-N
XLogP3.97
TPSA97.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol?
The IUPAC name of 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol (CID 136645516) is 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol.
What is the SMILES notation for 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol?
The canonical SMILES for 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol is COc1cc(Br)c(C2Nc3ccccc3-c3nc(N)nn4ccc2c34)cc1O.
What is the InChIKey of 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol?
The InChIKey is INVQHVULSWFSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c1-28-16-9-13(21)12(8-15(16)27)17-11-6-7-26-19(11)18(24-20(22)25-26)10-4-2-3-5-14(10)23-17/h2-9,17,23,27H,1H3,(H2,22,25).
What are the key properties of 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol?
5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol has a molecular weight of 438.29 g/mol, XLogP of 3.97, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-amino-8,13,14,16-tetrazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,4,6,10(17),11,14-heptaen-9-yl)-4-bromo-2-methoxyphenol is sourced from PubChem (CID 136645516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).