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

C23H26F2N2O5 — CID 11575971

IUPAC8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OCC(F)F)cc32)c(OC)n1
InChIInChI=1S/C23H26F2N2O5/c1-29-18-9-14-15-8-12(28)4-6-17(15)26-22(16(14)10-19(18)32-11-20(24)25)13-5-7-21(30-2)27-23(13)31-3/h5,7,9-10,12,15,17,20,28H,4,6,8,11H2,1-3H3
InChIKeyBIJAZDULFCXHKR-UHFFFAOYSA-N
MW448.47 g/mol
LogP3.60
Rot. Bonds7

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

8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (PubChem CID 11575971) has the molecular formula C23H26F2N2O5 and a molecular weight of 448.47 g/mol. Its IUPAC name is 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.

Molecular Properties

Compound Name8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
PubChem CID11575971
Molecular FormulaC23H26F2N2O5
Molecular Weight448.47 g/mol
Exact Mass448.18
IUPAC Name8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol
SMILESCOc1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OCC(F)F)cc32)c(OC)n1
InChIInChI=1S/C23H26F2N2O5/c1-29-18-9-14-15-8-12(28)4-6-17(15)26-22(16(14)10-19(18)32-11-20(24)25)13-5-7-21(30-2)27-23(13)31-3/h5,7,9-10,12,15,17,20,28H,4,6,8,11H2,1-3H3
InChIKeyBIJAZDULFCXHKR-UHFFFAOYSA-N
XLogP3.60
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The IUPAC name of 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol (CID 11575971) is 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol.
What is the SMILES notation for 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The canonical SMILES for 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is COc1ccc(C2=NC3CCC(O)CC3c3cc(OC)c(OCC(F)F)cc32)c(OC)n1.
What is the InChIKey of 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
The InChIKey is BIJAZDULFCXHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O5/c1-29-18-9-14-15-8-12(28)4-6-17(15)26-22(16(14)10-19(18)32-11-20(24)25)13-5-7-21(30-2)27-23(13)31-3/h5,7,9-10,12,15,17,20,28H,4,6,8,11H2,1-3H3.
What are the key properties of 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol?
8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol has a molecular weight of 448.47 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2-difluoroethoxy)-6-(2,6-dimethoxy-3-pyridinyl)-9-methoxy-1,2,3,4,4a,10b-hexahydrophenanthridin-2-ol is sourced from PubChem (CID 11575971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).