4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one

C19H15BrN4O — CID 56588987

IUPAC4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one
SMILESO=C1Cn2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12
InChIInChI=1S/C19H15BrN4O/c20-14-7-6-12-8-9-23-16(25)11-24-19(18(23)15(12)10-14)17(21-22-24)13-4-2-1-3-5-13/h1-7,10,18H,8-9,11H2
InChIKeyIWTJCWKJWKPYBQ-UHFFFAOYSA-N
MW395.26 g/mol
LogP3.20
Rot. Bonds1

About 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one

4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one (PubChem CID 56588987) has the molecular formula C19H15BrN4O and a molecular weight of 395.26 g/mol. Its IUPAC name is 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one.

Molecular Properties

Compound Name4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one
PubChem CID56588987
Molecular FormulaC19H15BrN4O
Molecular Weight395.26 g/mol
Exact Mass394.04
IUPAC Name4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one
SMILESO=C1Cn2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12
InChIInChI=1S/C19H15BrN4O/c20-14-7-6-12-8-9-23-16(25)11-24-19(18(23)15(12)10-14)17(21-22-24)13-4-2-1-3-5-13/h1-7,10,18H,8-9,11H2
InChIKeyIWTJCWKJWKPYBQ-UHFFFAOYSA-N
XLogP3.20
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one?
The IUPAC name of 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one (CID 56588987) is 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one.
What is the SMILES notation for 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one?
The canonical SMILES for 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one is O=C1Cn2nnc(-c3ccccc3)c2C2c3cc(Br)ccc3CCN12.
What is the InChIKey of 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one?
The InChIKey is IWTJCWKJWKPYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN4O/c20-14-7-6-12-8-9-23-16(25)11-24-19(18(23)15(12)10-14)17(21-22-24)13-4-2-1-3-5-13/h1-7,10,18H,8-9,11H2.
What are the key properties of 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one?
4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one has a molecular weight of 395.26 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-16-phenyl-10,13,14,15-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-2(7),3,5,14,16-pentaen-11-one is sourced from PubChem (CID 56588987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).