2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one

C32H26BrN3O — CID 174699692

IUPAC2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one
SMILESBrc1ncccc1Cc1cccc2ccc3c(c12)CCC1=C3C=CCC1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C24H20BrN.C8H6N2O/c25-24-19(8-4-14-26-24)15-18-7-3-6-17-11-12-21-20-9-2-1-5-16(20)10-13-22(21)23(17)18;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-4,6-9,11-12,14H,1,5,10,13,15H2;1-5H,(H,10,11)
InChIKeyIUYLNIMXXBJGAT-UHFFFAOYSA-N
MW548.48 g/mol
LogP7.56
Rot. Bonds2

About 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one

2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one (PubChem CID 174699692) has the molecular formula C32H26BrN3O and a molecular weight of 548.48 g/mol. Its IUPAC name is 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one.

Molecular Properties

Compound Name2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one
PubChem CID174699692
Molecular FormulaC32H26BrN3O
Molecular Weight548.48 g/mol
Exact Mass547.13
IUPAC Name2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one
SMILESBrc1ncccc1Cc1cccc2ccc3c(c12)CCC1=C3C=CCC1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C24H20BrN.C8H6N2O/c25-24-19(8-4-14-26-24)15-18-7-3-6-17-11-12-21-20-9-2-1-5-16(20)10-13-22(21)23(17)18;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-4,6-9,11-12,14H,1,5,10,13,15H2;1-5H,(H,10,11)
InChIKeyIUYLNIMXXBJGAT-UHFFFAOYSA-N
XLogP7.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.48
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one?
The IUPAC name of 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one (CID 174699692) is 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one.
What is the SMILES notation for 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one?
The canonical SMILES for 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one is Brc1ncccc1Cc1cccc2ccc3c(c12)CCC1=C3C=CCC1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one?
The InChIKey is IUYLNIMXXBJGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN.C8H6N2O/c25-24-19(8-4-14-26-24)15-18-7-3-6-17-11-12-21-20-9-2-1-5-16(20)10-13-22(21)23(17)18;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-4,6-9,11-12,14H,1,5,10,13,15H2;1-5H,(H,10,11).
What are the key properties of 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one?
2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one has a molecular weight of 548.48 g/mol, XLogP of 7.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)pyridine;2H-phthalazin-1-one is sourced from PubChem (CID 174699692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).