9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

C22H24F2N2O4 — CID 11654630

IUPAC9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1OC
InChIInChI=1S/C22H24F2N2O4/c1-28-18-10-16-14(9-19(18)30-11-20(23)24)15-8-12(27)5-6-17(15)26-21(16)13-4-3-7-25-22(13)29-2/h3-4,7,9-10,12,15,17,20,27H,5-6,8,11H2,1-2H3
InChIKeyBJOSNURKFMRENZ-UHFFFAOYSA-N
MW418.44 g/mol
LogP3.59
Rot. Bonds6

About 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol

9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11654630) has the molecular formula C22H24F2N2O4 and a molecular weight of 418.44 g/mol. Its IUPAC name is 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11654630
Molecular FormulaC22H24F2N2O4
Molecular Weight418.44 g/mol
Exact Mass418.17
IUPAC Name9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1OC
InChIInChI=1S/C22H24F2N2O4/c1-28-18-10-16-14(9-19(18)30-11-20(23)24)15-8-12(27)5-6-17(15)26-21(16)13-4-3-7-25-22(13)29-2/h3-4,7,9-10,12,15,17,20,27H,5-6,8,11H2,1-2H3
InChIKeyBJOSNURKFMRENZ-UHFFFAOYSA-N
XLogP3.59
TPSA73.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11654630) is 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1cc2c(cc1OCC(F)F)C1CC(O)CCC1N=C2c1cccnc1OC.
What is the InChIKey of 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is BJOSNURKFMRENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O4/c1-28-18-10-16-14(9-19(18)30-11-20(23)24)15-8-12(27)5-6-17(15)26-21(16)13-4-3-7-25-22(13)29-2/h3-4,7,9-10,12,15,17,20,27H,5-6,8,11H2,1-2H3.
What are the key properties of 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 418.44 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,2-difluoroethoxy)-8-methoxy-6-(2-methoxy-3-pyridinyl)-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11654630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).