1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one

C16H14BrN5O — CID 45486889

IUPAC1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O/c1-9(2)15(23)14-13-6-21-8-19-20-16(21)11-5-10(17)3-4-12(11)22(13)7-18-14/h3-5,7-9H,6H2,1-2H3
InChIKeyMCTKCEDVKWXXGJ-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.09
Rot. Bonds2

About 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one

1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one (PubChem CID 45486889) has the molecular formula C16H14BrN5O and a molecular weight of 372.23 g/mol. Its IUPAC name is 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one
PubChem CID45486889
Molecular FormulaC16H14BrN5O
Molecular Weight372.23 g/mol
Exact Mass371.04
IUPAC Name1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2
InChIInChI=1S/C16H14BrN5O/c1-9(2)15(23)14-13-6-21-8-19-20-16(21)11-5-10(17)3-4-12(11)22(13)7-18-14/h3-5,7-9H,6H2,1-2H3
InChIKeyMCTKCEDVKWXXGJ-UHFFFAOYSA-N
XLogP3.09
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one (CID 45486889) is 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one is CC(C)C(=O)c1ncn2c1Cn1cnnc1-c1cc(Br)ccc1-2.
What is the InChIKey of 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one?
The InChIKey is MCTKCEDVKWXXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN5O/c1-9(2)15(23)14-13-6-21-8-19-20-16(21)11-5-10(17)3-4-12(11)22(13)7-18-14/h3-5,7-9H,6H2,1-2H3.
What are the key properties of 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one?
1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one has a molecular weight of 372.23 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(15-bromo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-5-yl)-2-methylpropan-1-one is sourced from PubChem (CID 45486889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).