(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol

C13H9Br2N5O — CID 164934812

IUPAC(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
SMILESOCc1ccc2c(c1)-n1nnc(Br)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C13H9Br2N5O/c14-12-10-4-11-13(15)17-18-20(11)9-3-7(5-21)1-2-8(9)19(10)6-16-12/h1-3,6,21H,4-5H2
InChIKeyGWOLYAPQSXQPFM-UHFFFAOYSA-N
MW411.06 g/mol
LogP2.37
Rot. Bonds1

About (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol

(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol (PubChem CID 164934812) has the molecular formula C13H9Br2N5O and a molecular weight of 411.06 g/mol. Its IUPAC name is (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol.

Molecular Properties

Compound Name(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
PubChem CID164934812
Molecular FormulaC13H9Br2N5O
Molecular Weight411.06 g/mol
Exact Mass408.92
IUPAC Name(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol
SMILESOCc1ccc2c(c1)-n1nnc(Br)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C13H9Br2N5O/c14-12-10-4-11-13(15)17-18-20(11)9-3-7(5-21)1-2-8(9)19(10)6-16-12/h1-3,6,21H,4-5H2
InChIKeyGWOLYAPQSXQPFM-UHFFFAOYSA-N
XLogP2.37
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.06
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The IUPAC name of (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol (CID 164934812) is (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol.
What is the SMILES notation for (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The canonical SMILES for (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol is OCc1ccc2c(c1)-n1nnc(Br)c1Cc1c(Br)ncn1-2.
What is the InChIKey of (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
The InChIKey is GWOLYAPQSXQPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2N5O/c14-12-10-4-11-13(15)17-18-20(11)9-3-7(5-21)1-2-8(9)19(10)6-16-12/h1-3,6,21H,4-5H2.
What are the key properties of (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol?
(5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol has a molecular weight of 411.06 g/mol, XLogP of 2.37, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5,9-dibromo-2,3,4,10,12-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaen-16-yl)methanol is sourced from PubChem (CID 164934812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).