7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one

C17H10BrN3O — CID 155137725

IUPAC7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one
SMILESO=c1[nH]c2c3cc(Br)ccc3[nH]c2c2[nH]c3ccccc3c12
InChIInChI=1S/C17H10BrN3O/c18-8-5-6-12-10(7-8)14-16(20-12)15-13(17(22)21-14)9-3-1-2-4-11(9)19-15/h1-7,19-20H,(H,21,22)
InChIKeyBCCJACVWJSBUSA-UHFFFAOYSA-N
MW352.19 g/mol
LogP4.41
Rot. Bonds

About 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one

7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one (PubChem CID 155137725) has the molecular formula C17H10BrN3O and a molecular weight of 352.19 g/mol. Its IUPAC name is 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one.

Molecular Properties

Compound Name7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one
PubChem CID155137725
Molecular FormulaC17H10BrN3O
Molecular Weight352.19 g/mol
Exact Mass351.00
IUPAC Name7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one
SMILESO=c1[nH]c2c3cc(Br)ccc3[nH]c2c2[nH]c3ccccc3c12
InChIInChI=1S/C17H10BrN3O/c18-8-5-6-12-10(7-8)14-16(20-12)15-13(17(22)21-14)9-3-1-2-4-11(9)19-15/h1-7,19-20H,(H,21,22)
InChIKeyBCCJACVWJSBUSA-UHFFFAOYSA-N
XLogP4.41
TPSA64.44 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Analyze 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one?
The IUPAC name of 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one (CID 155137725) is 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one.
What is the SMILES notation for 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one?
The canonical SMILES for 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one is O=c1[nH]c2c3cc(Br)ccc3[nH]c2c2[nH]c3ccccc3c12.
What is the InChIKey of 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one?
The InChIKey is BCCJACVWJSBUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrN3O/c18-8-5-6-12-10(7-8)14-16(20-12)15-13(17(22)21-14)9-3-1-2-4-11(9)19-15/h1-7,19-20H,(H,21,22).
What are the key properties of 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one?
7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one has a molecular weight of 352.19 g/mol, XLogP of 4.41, 0 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-3,11,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,14,16,18-octaen-12-one is sourced from PubChem (CID 155137725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).