5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

C23H20BrNO2 — CID 2925038

IUPAC5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1
InChIInChI=1S/C23H20BrNO2/c1-23(2)11-15-20-14-6-4-3-5-13(14)7-8-16(20)25-22(21(15)17(26)12-23)18-9-10-19(24)27-18/h3-10,22,25H,11-12H2,1-2H3
InChIKeyRYYGQQKVEMFWTE-UHFFFAOYSA-N
MW422.32 g/mol
LogP6.50
Rot. Bonds1

About 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one

5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (PubChem CID 2925038) has the molecular formula C23H20BrNO2 and a molecular weight of 422.32 g/mol. Its IUPAC name is 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.

Molecular Properties

Compound Name5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
PubChem CID2925038
Molecular FormulaC23H20BrNO2
Molecular Weight422.32 g/mol
Exact Mass421.07
IUPAC Name5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one
SMILESCC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1
InChIInChI=1S/C23H20BrNO2/c1-23(2)11-15-20-14-6-4-3-5-13(14)7-8-16(20)25-22(21(15)17(26)12-23)18-9-10-19(24)27-18/h3-10,22,25H,11-12H2,1-2H3
InChIKeyRYYGQQKVEMFWTE-UHFFFAOYSA-N
XLogP6.50
TPSA42.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.32
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The IUPAC name of 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one (CID 2925038) is 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one.
What is the SMILES notation for 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The canonical SMILES for 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc13)NC2c1ccc(Br)o1.
What is the InChIKey of 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
The InChIKey is RYYGQQKVEMFWTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrNO2/c1-23(2)11-15-20-14-6-4-3-5-13(14)7-8-16(20)25-22(21(15)17(26)12-23)18-9-10-19(24)27-18/h3-10,22,25H,11-12H2,1-2H3.
What are the key properties of 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one?
5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one has a molecular weight of 422.32 g/mol, XLogP of 6.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromofuran-2-yl)-2,2-dimethyl-1,3,5,6-tetrahydrobenzo[a]phenanthridin-4-one is sourced from PubChem (CID 2925038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).