(5-benzyl-9-bromo-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

C20H16BrN5O — CID 135139419

IUPAC(5-benzyl-9-bromo-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(Cc3ccccc3)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C20H16BrN5O/c21-20-19-10-17-15(8-13-4-2-1-3-5-13)23-24-26(17)18-9-14(11-27)6-7-16(18)25(19)12-22-20/h1-7,9,12,27H,8,10-11H2
InChIKeyFORKNBSSJJEXQW-UHFFFAOYSA-N
MW422.29 g/mol
LogP3.20
Rot. Bonds3

About (5-benzyl-9-bromo-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-benzyl-9-bromo-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 135139419) has the molecular formula C20H16BrN5O and a molecular weight of 422.29 g/mol. Its IUPAC name is (5-benzyl-9-bromo-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-benzyl-9-bromo-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 CID135139419
Molecular FormulaC20H16BrN5O
Molecular Weight422.29 g/mol
Exact Mass421.05
IUPAC Name(5-benzyl-9-bromo-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(Cc3ccccc3)c1Cc1c(Br)ncn1-2
InChIInChI=1S/C20H16BrN5O/c21-20-19-10-17-15(8-13-4-2-1-3-5-13)23-24-26(17)18-9-14(11-27)6-7-16(18)25(19)12-22-20/h1-7,9,12,27H,8,10-11H2
InChIKeyFORKNBSSJJEXQW-UHFFFAOYSA-N
XLogP3.20
TPSA68.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5-benzyl-9-bromo-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-benzyl-9-bromo-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-benzyl-9-bromo-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 135139419) is (5-benzyl-9-bromo-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-benzyl-9-bromo-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-benzyl-9-bromo-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(Cc3ccccc3)c1Cc1c(Br)ncn1-2.
What is the InChIKey of (5-benzyl-9-bromo-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 FORKNBSSJJEXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O/c21-20-19-10-17-15(8-13-4-2-1-3-5-13)23-24-26(17)18-9-14(11-27)6-7-16(18)25(19)12-22-20/h1-7,9,12,27H,8,10-11H2.
What are the key properties of (5-benzyl-9-bromo-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-benzyl-9-bromo-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 422.29 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzyl-9-bromo-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 135139419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).