4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole

C20H24N2O3 — CID 22493451

IUPAC4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1OC)C1CCCCC1N=C2c1c(C)noc1C
InChIInChI=1S/C20H24N2O3/c1-11-19(12(2)25-22-11)20-15-10-18(24-4)17(23-3)9-14(15)13-7-5-6-8-16(13)21-20/h9-10,13,16H,5-8H2,1-4H3
InChIKeyOHFRJTUNRCZBJZ-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.19
Rot. Bonds3

About 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole

4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole (PubChem CID 22493451) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole
PubChem CID22493451
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole
SMILESCOc1cc2c(cc1OC)C1CCCCC1N=C2c1c(C)noc1C
InChIInChI=1S/C20H24N2O3/c1-11-19(12(2)25-22-11)20-15-10-18(24-4)17(23-3)9-14(15)13-7-5-6-8-16(13)21-20/h9-10,13,16H,5-8H2,1-4H3
InChIKeyOHFRJTUNRCZBJZ-UHFFFAOYSA-N
XLogP4.19
TPSA56.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole (CID 22493451) is 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole is COc1cc2c(cc1OC)C1CCCCC1N=C2c1c(C)noc1C.
What is the InChIKey of 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole?
The InChIKey is OHFRJTUNRCZBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-11-19(12(2)25-22-11)20-15-10-18(24-4)17(23-3)9-14(15)13-7-5-6-8-16(13)21-20/h9-10,13,16H,5-8H2,1-4H3.
What are the key properties of 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole?
4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole has a molecular weight of 340.42 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8,9-dimethoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-6-yl)-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 22493451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).